(E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol

C24H44O2 — CID 163185911

IUPAC(E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol
SMILESCCC[C@H](O)CC[C@@](C)(O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C24H44O2/c1-7-10-21(25)15-18-24(6,26)17-8-11-19(2)13-14-22-20(3)12-9-16-23(22,4)5/h11,21,25-26H,7-10,12-18H2,1-6H3/b19-11+/t21-,24-/m0/s1
InChIKeyQFNAZHJHBGQQAF-XFHGLABHSA-N
MW364.61 g/mol
LogP6.71
Rot. Bonds11

About (E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol

(E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol (PubChem CID 163185911) has the molecular formula C24H44O2 and a molecular weight of 364.61 g/mol. Its IUPAC name is (E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol.

Molecular Properties

Compound Name(E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol
PubChem CID163185911
Molecular FormulaC24H44O2
Molecular Weight364.61 g/mol
Exact Mass364.33
IUPAC Name(E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol
SMILESCCC[C@H](O)CC[C@@](C)(O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C24H44O2/c1-7-10-21(25)15-18-24(6,26)17-8-11-19(2)13-14-22-20(3)12-9-16-23(22,4)5/h11,21,25-26H,7-10,12-18H2,1-6H3/b19-11+/t21-,24-/m0/s1
InChIKeyQFNAZHJHBGQQAF-XFHGLABHSA-N
XLogP6.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol with MolForge

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Related Compounds

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CID 131752384
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CID 11994130
(3aR,9E,12R,12aS)-1-(2-hydroxypropan-2-yl)-3a,10-dimethyl-6-methylidene-3,4,5,7,8,11,12,12a-octahydrocyclopenta[11]annulen-12-ol
CID 163113530
Cespitularin C
CID 10017010
(E)-8-[(5S)-5-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-6-methyloct-5-en-2-one
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Diacardiol A
CID 25018211
Dihydroparasiloxanthin/7,8,7',8'-Tetrahydrozeaxanthin
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Frequently Asked Questions

What is the IUPAC name of (E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol?
The IUPAC name of (E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol (CID 163185911) is (E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol.
What is the SMILES notation for (E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol?
The canonical SMILES for (E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol is CCC[C@H](O)CC[C@@](C)(O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of (E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol?
The InChIKey is QFNAZHJHBGQQAF-XFHGLABHSA-N. The full InChI is InChI=1S/C24H44O2/c1-7-10-21(25)15-18-24(6,26)17-8-11-19(2)13-14-22-20(3)12-9-16-23(22,4)5/h11,21,25-26H,7-10,12-18H2,1-6H3/b19-11+/t21-,24-/m0/s1.
What are the key properties of (E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol?
(E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol has a molecular weight of 364.61 g/mol, XLogP of 6.71, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,7S)-7,11-dimethyl-13-(2,6,6-trimethylcyclohexen-1-yl)tridec-10-ene-4,7-diol is sourced from PubChem (CID 163185911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).