(1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C40H56O3 — CID 163002085

About (1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

(1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 163002085) has the molecular formula C40H56O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is (1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

• Compound Name: (1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• PubChem CID: 163002085
• Molecular Formula: C40H56O3
• Molecular Weight: 584.89 g/mol
• Exact Mass: 584.42
• IUPAC Name: (1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-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/C=C/C(C)=C/C=C/C=C(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)CO
• InChI: InChI=1S/C40H56O3/c1-29(15-12-16-30(2)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-18-34(28-41)19-13-17-31(3)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-24,35-37,41-43H,25-28H2,1-9H3/b11-10+,15-12+,19-13+,22-20+,23-21+,29-14+,30-16+,31-17+,34-18-/t35-,36+,37+/m0/s1
• InChIKey: PJEBCMWOHPBCLB-SBWYLNCESA-N
• XLogP: 9.38
• TPSA: 60.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.89
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The IUPAC name of (1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 163002085) is (1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

What is the SMILES notation for (1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The canonical SMILES for (1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-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/C=C/C(C)=C/C=C/C=C(/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C)CO.

What is the InChIKey of (1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The InChIKey is PJEBCMWOHPBCLB-SBWYLNCESA-N. The full InChI is InChI=1S/C40H56O3/c1-29(15-12-16-30(2)20-22-37-32(4)24-35(42)26-39(37,6)7)14-10-11-18-34(28-41)19-13-17-31(3)21-23-38-33(5)25-36(43)27-40(38,8)9/h10-24,35-37,41-43H,25-28H2,1-9H3/b11-10+,15-12+,19-13+,22-20+,23-21+,29-14+,30-16+,31-17+,34-18-/t35-,36+,37+/m0/s1.

What are the key properties of (1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

(1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 584.89 g/mol, XLogP of 9.38, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-4-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-7-(hydroxymethyl)-18-[(1S,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,12,16-trimethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 163002085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).