(1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C30H46O2 — CID 42627189

About (1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

(1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 42627189) has the molecular formula C30H46O2 and a molecular weight of 438.70 g/mol. Its IUPAC name is (1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

• Compound Name: (1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• PubChem CID: 42627189
• Molecular Formula: C30H46O2
• Molecular Weight: 438.70 g/mol
• Exact Mass: 438.35
• IUPAC Name: (1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)CCC/C=C(C)\C=C\C=C(/C)CO)C(C)(C)C[C@H](O)C1
• InChI: InChI=1S/C30H46O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h10-11,13-19,23,28,31-32H,8-9,12,20-22H2,1-7H3/b14-10+,15-11+,19-18+,24-13-,25-16+,26-17+/t23?,28-/m1/s1
• InChIKey: XUYNHKMBWOPRFS-RRIKJMKXSA-N
• XLogP: 7.79
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.70
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The IUPAC name of (1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 42627189) is (1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

What is the SMILES notation for (1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The canonical SMILES for (1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC1=C(/C=C/C(C)=C/C=C/C(C)CCC/C=C(C)\C=C\C=C(/C)CO)C(C)(C)C[C@H](O)C1.

What is the InChIKey of (1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The InChIKey is XUYNHKMBWOPRFS-RRIKJMKXSA-N. The full InChI is InChI=1S/C30H46O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h10-11,13-19,23,28,31-32H,8-9,12,20-22H2,1-7H3/b14-10+,15-11+,19-18+,24-13-,25-16+,26-17+/t23?,28-/m1/s1.

What are the key properties of (1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

(1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 438.70 g/mol, XLogP of 7.79, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[(1E,3E,5E,11Z,13E,15E)-17-hydroxy-3,7,12,16-tetramethylheptadeca-1,3,5,11,13,15-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 42627189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).