(E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol

C27H48O2 — CID 59271282

IUPAC(E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol
SMILESCCCCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=CCC(C)C(C)C2O1
InChIInChI=1S/C27H48O2/c1-7-8-9-17-26(5,28)18-10-12-21(2)13-11-19-27(6)20-16-24-15-14-22(3)23(4)25(24)29-27/h13,15,22-23,25,28H,7-12,14,16-20H2,1-6H3/b21-13+
InChIKeyJBPHAGPFZLUKSL-FYJGNVAPSA-N
MW404.68 g/mol
LogP7.75
Rot. Bonds11

About (E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol

(E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol (PubChem CID 59271282) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is (E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol.

Molecular Properties

Compound Name(E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol
PubChem CID59271282
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name(E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol
SMILESCCCCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=CCC(C)C(C)C2O1
InChIInChI=1S/C27H48O2/c1-7-8-9-17-26(5,28)18-10-12-21(2)13-11-19-27(6)20-16-24-15-14-22(3)23(4)25(24)29-27/h13,15,22-23,25,28H,7-12,14,16-20H2,1-6H3/b21-13+
InChIKeyJBPHAGPFZLUKSL-FYJGNVAPSA-N
XLogP7.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol?
The IUPAC name of (E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol (CID 59271282) is (E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol.
What is the SMILES notation for (E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol?
The canonical SMILES for (E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol is CCCCCC(C)(O)CCC/C(C)=C/CCC1(C)CCC2=CCC(C)C(C)C2O1.
What is the InChIKey of (E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol?
The InChIKey is JBPHAGPFZLUKSL-FYJGNVAPSA-N. The full InChI is InChI=1S/C27H48O2/c1-7-8-9-17-26(5,28)18-10-12-21(2)13-11-19-27(6)20-16-24-15-14-22(3)23(4)25(24)29-27/h13,15,22-23,25,28H,7-12,14,16-20H2,1-6H3/b21-13+.
What are the key properties of (E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol?
(E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol has a molecular weight of 404.68 g/mol, XLogP of 7.75, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol is sourced from PubChem (CID 59271282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).