(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one

C26H40O5 — CID 171118665

IUPAC(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C1=C(O)C(C)=C(O)[C@](C)(O)C1=O
InChIInChI=1S/C26H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(27)22-23(28)20(2)24(29)26(3,31)25(22)30/h8-9,11-12,28-29,31H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-/t26-/m0/s1
InChIKeyZNDXWRKVZILILL-FOYADWNGSA-N
MW432.60 g/mol
LogP6.35
Rot. Bonds15

About (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one

(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one (PubChem CID 171118665) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one
PubChem CID171118665
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)C1=C(O)C(C)=C(O)[C@](C)(O)C1=O
InChIInChI=1S/C26H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(27)22-23(28)20(2)24(29)26(3,31)25(22)30/h8-9,11-12,28-29,31H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-/t26-/m0/s1
InChIKeyZNDXWRKVZILILL-FOYADWNGSA-N
XLogP6.35
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one (CID 171118665) is (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one is CCCCC/C=C\C/C=C\CCCCCCCC(=O)C1=C(O)C(C)=C(O)[C@](C)(O)C1=O.
What is the InChIKey of (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one?
The InChIKey is ZNDXWRKVZILILL-FOYADWNGSA-N. The full InChI is InChI=1S/C26H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(27)22-23(28)20(2)24(29)26(3,31)25(22)30/h8-9,11-12,28-29,31H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-/t26-/m0/s1.
What are the key properties of (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one?
(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one has a molecular weight of 432.60 g/mol, XLogP of 6.35, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 171118665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).