(6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one

C26H38O5 — CID 171118676

IUPAC(6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C1=C(O)C(C)=C(O)[C@@](C)(O)C1=O
InChIInChI=1S/C26H38O5/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/h5-6,8-9,11-12,28-29,31H,4,7,10,13-19H2,1-3H3/b6-5-,9-8-,12-11-/t26-/m1/s1
InChIKeyYJSUQPIYADONQI-OFIPGTELSA-N
MW430.59 g/mol
LogP6.12
Rot. Bonds14

About (6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one

(6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one (PubChem CID 171118676) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is (6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one
PubChem CID171118676
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name(6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C1=C(O)C(C)=C(O)[C@@](C)(O)C1=O
InChIInChI=1S/C26H38O5/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/h5-6,8-9,11-12,28-29,31H,4,7,10,13-19H2,1-3H3/b6-5-,9-8-,12-11-/t26-/m1/s1
InChIKeyYJSUQPIYADONQI-OFIPGTELSA-N
XLogP6.12
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.59
LogP ≤ 56.12
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 (6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one (CID 171118676) is (6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C1=C(O)C(C)=C(O)[C@@](C)(O)C1=O.
What is the InChIKey of (6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one?
The InChIKey is YJSUQPIYADONQI-OFIPGTELSA-N. The full InChI is InChI=1S/C26H38O5/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/h5-6,8-9,11-12,28-29,31H,4,7,10,13-19H2,1-3H3/b6-5-,9-8-,12-11-/t26-/m1/s1.
What are the key properties of (6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one?
(6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one has a molecular weight of 430.59 g/mol, XLogP of 6.12, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 171118676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).