(1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C40H62O2 — CID 155926624

About (1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

(1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 155926624) has the molecular formula C40H62O2 and a molecular weight of 574.93 g/mol. Its IUPAC name is (1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

• Compound Name: (1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• PubChem CID: 155926624
• Molecular Formula: C40H62O2
• Molecular Weight: 574.93 g/mol
• Exact Mass: 574.47
• IUPAC Name: (1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• SMILES: CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/CC/C(C)=C/CC/C=C(/C)CC/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C
• InChI: InChI=1S/C40H62O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h15-16,19-25,35-37,41-42H,11-14,17-18,26-28H2,1-10H3/b23-21+,24-22+,29-15+,30-16-,31-19+,32-20+/t35-,36-,37-/m0/s1
• InChIKey: ZQWXZVJTNULHRL-NHOKIHPVSA-N
• XLogP: 11.08
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.93
LogP ≤ 5	11.08
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The IUPAC name of (1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 155926624) is (1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

What is the SMILES notation for (1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The canonical SMILES for (1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/CC/C(C)=C/CC/C=C(/C)CC/C=C(C)/C=C/C1=C(C)C[C@H](O)CC1(C)C.

What is the InChIKey of (1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The InChIKey is ZQWXZVJTNULHRL-NHOKIHPVSA-N. The full InChI is InChI=1S/C40H62O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h15-16,19-25,35-37,41-42H,11-14,17-18,26-28H2,1-10H3/b23-21+,24-22+,29-15+,30-16-,31-19+,32-20+/t35-,36-,37-/m0/s1.

What are the key properties of (1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

(1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 574.93 g/mol, XLogP of 11.08, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-[(1E,3E,7Z,11E,15E,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,7,11,15,17-hexaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 155926624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).