(1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C40H66O2 — CID 167530375

About (1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

(1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 167530375) has the molecular formula C40H66O2 and a molecular weight of 578.97 g/mol. Its IUPAC name is (1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

• Compound Name: (1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• PubChem CID: 167530375
• Molecular Formula: C40H66O2
• Molecular Weight: 578.97 g/mol
• Exact Mass: 578.51
• IUPAC Name: (1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• SMILES: CC1=C(/C=C/C(C)C/C=C/C(C)C/C=C/CC(C)CCCC(C)/C=C/C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1
• InChI: InChI=1S/C40H66O2/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/h11-13,17,21-24,29-32,35-36,41-42H,14-16,18-20,25-28H2,1-10H3/b12-11+,17-13+,23-21+,24-22+/t29?,30?,31?,32?,35-,36+/m1/s1
• InChIKey: KTJVRODMDUYWGY-AEVZFABOSA-N
• XLogP: 11.09
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.97
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The IUPAC name of (1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 167530375) is (1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

What is the SMILES notation for (1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The canonical SMILES for (1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC1=C(/C=C/C(C)C/C=C/C(C)C/C=C/CC(C)CCCC(C)/C=C/C2=C(C)C[C@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1.

What is the InChIKey of (1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The InChIKey is KTJVRODMDUYWGY-AEVZFABOSA-N. The full InChI is InChI=1S/C40H66O2/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/h11-13,17,21-24,29-32,35-36,41-42H,14-16,18-20,25-28H2,1-10H3/b12-11+,17-13+,23-21+,24-22+/t29?,30?,31?,32?,35-,36+/m1/s1.

What are the key properties of (1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

(1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 578.97 g/mol, XLogP of 11.09, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-4-[(1E,9E,13E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,9,13,17-tetraenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 167530375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).