(1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol

C27H40O2 — CID 163024996

IUPAC(1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
SMILESCC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO
InChIInChI=1S/C27H40O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,16-17,19,25-26,28-29H,10,15,18,20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+/t25-,26-/m1/s1
InChIKeyUKYBIQCVRBJWBE-XCGRFGPVSA-N
MW396.62 g/mol
LogP6.62
Rot. Bonds9

About (1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol

(1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol (PubChem CID 163024996) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is (1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol.

Molecular Properties

Compound Name(1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
PubChem CID163024996
Molecular FormulaC27H40O2
Molecular Weight396.62 g/mol
Exact Mass396.30
IUPAC Name(1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol
SMILESCC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO
InChIInChI=1S/C27H40O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,16-17,19,25-26,28-29H,10,15,18,20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+/t25-,26-/m1/s1
InChIKeyUKYBIQCVRBJWBE-XCGRFGPVSA-N
XLogP6.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
The IUPAC name of (1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol (CID 163024996) is (1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol.
What is the SMILES notation for (1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
The canonical SMILES for (1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol is CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)CCCO.
What is the InChIKey of (1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
The InChIKey is UKYBIQCVRBJWBE-XCGRFGPVSA-N. The full InChI is InChI=1S/C27H40O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-9,11-14,16-17,19,25-26,28-29H,10,15,18,20H2,1-6H3/b8-7+,13-9+,17-16+,21-11+,22-12+,23-14+/t25-,26-/m1/s1.
What are the key properties of (1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol?
(1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol has a molecular weight of 396.62 g/mol, XLogP of 6.62, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[(1E,3E,5E,7E,9E,11E)-15-hydroxy-3,7,12-trimethylpentadeca-1,3,5,7,9,11-hexaenyl]-3,5,5-trimethylcyclohex-2-en-1-ol is sourced from PubChem (CID 163024996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).