(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one

C26H42O5 — CID 171118664

IUPAC(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one
SMILESCCCC/C=C\CCCCCCCCCCCC(=O)C1=C(O)C(C)=C(O)[C@](C)(O)C1=O
InChIInChI=1S/C26H42O5/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/h7-8,28-29,31H,4-6,9-19H2,1-3H3/b8-7-/t26-/m0/s1
InChIKeyYPIGISGETKKCCS-PAUWSZDUSA-N
MW434.62 g/mol
LogP6.57
Rot. Bonds16

About (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one

(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one (PubChem CID 171118664) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one
PubChem CID171118664
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Name(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one
SMILESCCCC/C=C\CCCCCCCCCCCC(=O)C1=C(O)C(C)=C(O)[C@](C)(O)C1=O
InChIInChI=1S/C26H42O5/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/h7-8,28-29,31H,4-6,9-19H2,1-3H3/b8-7-/t26-/m0/s1
InChIKeyYPIGISGETKKCCS-PAUWSZDUSA-N
XLogP6.57
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 56.57
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-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one (CID 171118664) is (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one is CCCC/C=C\CCCCCCCCCCCC(=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-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one?
The InChIKey is YPIGISGETKKCCS-PAUWSZDUSA-N. The full InChI is InChI=1S/C26H42O5/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/h7-8,28-29,31H,4-6,9-19H2,1-3H3/b8-7-/t26-/m0/s1.
What are the key properties of (6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one?
(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one has a molecular weight of 434.62 g/mol, XLogP of 6.57, 16 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-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 171118664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).