5282347
  -OEChem-04232403292D

 75 76  0     1  0  0  0  0  0999 V2000
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    2.5369   -0.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9483    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9483    1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4517    2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.4516    2.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9550    2.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9550    2.8825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7529   -0.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8383    0.5518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9898    2.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
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 31 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
654

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACRAAAAGgAACAAADESAmAACBoAABgCAAiBCAAACCAAgIAAAiAAECIgMJiKGMRqCeCCkwBEIuAfAwPAOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-2,5,7,8-tetramethyl-2-[(3<I>E</I>,7<I>E</I>)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol

> <PUBCHEM_IUPAC_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RZFHLOLGZPDCHJ-XZXLULOTSA-N

> <PUBCHEM_XLOGP3_AA>
9.3

> <PUBCHEM_EXACT_MASS>
424.334130642

> <PUBCHEM_MOLECULAR_FORMULA>
C29H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
424.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(CCC(O2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=C1O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(CC[C@@](O2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=C1O)C)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.334130642

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  13  8
13  14  8
3  9  6
7  11  8
7  8  8
8  12  8

$$$$
