(6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one

C24H36O3 — CID 162952617

IUPAC(6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one
SMILESCCC(O)C(=O)C[C@@H](C)CCCC(C)=CC=C[C@]1(C)CCCc2ccoc21
InChIInChI=1S/C24H36O3/c1-5-21(25)22(26)17-19(3)10-6-9-18(2)11-7-14-24(4)15-8-12-20-13-16-27-23(20)24/h7,11,13-14,16,19,21,25H,5-6,8-10,12,15,17H2,1-4H3/t19-,21?,24+/m0/s1
InChIKeyGHGXPVQCIKVWSW-LDEFDFMYSA-N
MW372.55 g/mol
LogP5.91
Rot. Bonds10

About (6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one

(6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one (PubChem CID 162952617) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one.

Molecular Properties

Compound Name(6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one
PubChem CID162952617
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one
SMILESCCC(O)C(=O)C[C@@H](C)CCCC(C)=CC=C[C@]1(C)CCCc2ccoc21
InChIInChI=1S/C24H36O3/c1-5-21(25)22(26)17-19(3)10-6-9-18(2)11-7-14-24(4)15-8-12-20-13-16-27-23(20)24/h7,11,13-14,16,19,21,25H,5-6,8-10,12,15,17H2,1-4H3/t19-,21?,24+/m0/s1
InChIKeyGHGXPVQCIKVWSW-LDEFDFMYSA-N
XLogP5.91
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one?
The IUPAC name of (6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one (CID 162952617) is (6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one.
What is the SMILES notation for (6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one?
The canonical SMILES for (6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one is CCC(O)C(=O)C[C@@H](C)CCCC(C)=CC=C[C@]1(C)CCCc2ccoc21.
What is the InChIKey of (6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one?
The InChIKey is GHGXPVQCIKVWSW-LDEFDFMYSA-N. The full InChI is InChI=1S/C24H36O3/c1-5-21(25)22(26)17-19(3)10-6-9-18(2)11-7-14-24(4)15-8-12-20-13-16-27-23(20)24/h7,11,13-14,16,19,21,25H,5-6,8-10,12,15,17H2,1-4H3/t19-,21?,24+/m0/s1.
What are the key properties of (6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one?
(6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one has a molecular weight of 372.55 g/mol, XLogP of 5.91, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-hydroxy-6,10-dimethyl-13-[(7S)-7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl]trideca-10,12-dien-4-one is sourced from PubChem (CID 162952617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).