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

C33H57O2- — CID 59271268

IUPAC(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol
SMILESC[CH-]CCCC(C)(O)CC/C=C(\C)CCCC1(C)CCC2=CC=C(C)C(C)C2(CCCCCC)O1
InChIInChI=1S/C33H57O2/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/h9,17,19-20,29,34H,8,10-16,18,21-26H2,1-7H3/q-1/b27-17+
InChIKeyURDHRVSCVVSGKZ-WPWMEQJKSA-N
MW485.82 g/mol
LogP9.83
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 59271268) has the molecular formula C33H57O2- and a molecular weight of 485.82 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 CID59271268
Molecular FormulaC33H57O2-
Molecular Weight485.82 g/mol
Exact Mass485.44
IUPAC Name(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol
SMILESC[CH-]CCCC(C)(O)CC/C=C(\C)CCCC1(C)CCC2=CC=C(C)C(C)C2(CCCCCC)O1
InChIInChI=1S/C33H57O2/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/h9,17,19-20,29,34H,8,10-16,18,21-26H2,1-7H3/q-1/b27-17+
InChIKeyURDHRVSCVVSGKZ-WPWMEQJKSA-N
XLogP9.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.82
LogP ≤ 59.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-2,2,5-trimethyl-4,5-dihydro-3H-chromen-6-ol
CID 21879968
(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6-hydroxy-2,6,10-trimethyltridec-9-enoic acid
CID 24996518
(3R,4S)-3,5-dibutyl-2,2,4-trimethyl-5,6-dihydro-4H-chromen-3-ol
CID 57028384
(E)-13-(8a-hexyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-9-en-6-ol
CID 59271269
8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol
CID 59271272
8a-ethyl-2,7,8-trimethyl-2-(4-methylhexyl)-4,6-dihydro-3H-chromen-6-ol
CID 59271273
(E)-6,10-dimethyl-13-(2,7,8-trimethyl-3,4,6,7,8,8a-hexahydrochromen-2-yl)tridec-10-en-6-ol
CID 59271281
(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
2-(4,8-Dimethylnon-8-enyl)-2,7,8-trimethyl-3,4,6,8a-tetrahydrochromen-6-ol
CID 59271293
(E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol
CID 59271326
(E)-13-(8a-butyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-6,10-dimethyltridec-10-en-6-ol
CID 59271327
(5E,10E)-13-(8a-ethyl-2,7,8-trimethyl-4,8-dihydro-3H-chromen-2-yl)-2,6,10-trimethyltrideca-5,10-dienoic acid
CID 59271332

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 59271268) 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 C[CH-]CCCC(C)(O)CC/C=C(\C)CCCC1(C)CCC2=CC=C(C)C(C)C2(CCCCCC)O1.
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 URDHRVSCVVSGKZ-WPWMEQJKSA-N. The full InChI is InChI=1S/C33H57O2/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/h9,17,19-20,29,34H,8,10-16,18,21-26H2,1-7H3/q-1/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 485.82 g/mol, XLogP of 9.83, 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 59271268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).