(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol

C33H58O2 — CID 59271269

IUPAC(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol
SMILESCCCCCCC12OC(C)(CCC/C(C)=C/CCC(C)(O)CCCCC)CCC1=CC=C(C)C2C
InChIInChI=1S/C33H58O2/c1-8-10-12-14-25-33-29(5)28(4)19-20-30(33)21-26-32(7,35-33)24-16-18-27(3)17-15-23-31(6,34)22-13-11-9-2/h17,19-20,29,34H,8-16,18,21-26H2,1-7H3/b27-17+
InChIKeyDBNSSJNFBHSAHY-WPWMEQJKSA-N
MW486.83 g/mol
LogP10.02
Rot. Bonds16

About (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol

(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol (PubChem CID 59271269) has the molecular formula C33H58O2 and a molecular weight of 486.83 g/mol. Its IUPAC name is (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol.

Molecular Properties

Compound Name(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol
PubChem CID59271269
Molecular FormulaC33H58O2
Molecular Weight486.83 g/mol
Exact Mass486.44
IUPAC Name(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol
SMILESCCCCCCC12OC(C)(CCC/C(C)=C/CCC(C)(O)CCCCC)CCC1=CC=C(C)C2C
InChIInChI=1S/C33H58O2/c1-8-10-12-14-25-33-29(5)28(4)19-20-30(33)21-26-32(7,35-33)24-16-18-27(3)17-15-23-31(6,34)22-13-11-9-2/h17,19-20,29,34H,8-16,18,21-26H2,1-7H3/b27-17+
InChIKeyDBNSSJNFBHSAHY-WPWMEQJKSA-N
XLogP10.02
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 510.02
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)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol?
The IUPAC name of (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol (CID 59271269) is (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol.
What is the SMILES notation for (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol?
The canonical SMILES for (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol is CCCCCCC12OC(C)(CCC/C(C)=C/CCC(C)(O)CCCCC)CCC1=CC=C(C)C2C.
What is the InChIKey of (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol?
The InChIKey is DBNSSJNFBHSAHY-WPWMEQJKSA-N. The full InChI is InChI=1S/C33H58O2/c1-8-10-12-14-25-33-29(5)28(4)19-20-30(33)21-26-32(7,35-33)24-16-18-27(3)17-15-23-31(6,34)22-13-11-9-2/h17,19-20,29,34H,8-16,18,21-26H2,1-7H3/b27-17+.
What are the key properties of (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol?
(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol has a molecular weight of 486.83 g/mol, XLogP of 10.02, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol is sourced from PubChem (CID 59271269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).