(1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

C40H56O3 — CID 125183331

About (1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol

(1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (PubChem CID 125183331) has the molecular formula C40H56O3 and a molecular weight of 584.89 g/mol. Its IUPAC name is (1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

Molecular Properties

• Compound Name: (1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
• PubChem CID: 125183331
• Molecular Formula: C40H56O3
• Molecular Weight: 584.89 g/mol
• Exact Mass: 584.42
• IUPAC Name: (1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
• SMILES: CC1=C(/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\[C@]23O[C@@]2(C)C[C@H](O)CC3(C)C)C(C)(C)C[C@@H](O)C1
• InChI: InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21-,24-23-,29-15-,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m0/s1
• InChIKey: OFNSUWBAQRCHAV-CDQIRVFOSA-N
• XLogP: 9.76
• TPSA: 52.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.89
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

The IUPAC name of (1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol (CID 125183331) is (1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol.

What is the SMILES notation for (1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

The canonical SMILES for (1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is CC1=C(/C=C\C(C)=C\C=C\C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\[C@]23O[C@@]2(C)C[C@H](O)CC3(C)C)C(C)(C)C[C@@H](O)C1.

What is the InChIKey of (1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

The InChIKey is OFNSUWBAQRCHAV-CDQIRVFOSA-N. The full InChI is InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21-,24-23-,29-15-,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m0/s1.

What are the key properties of (1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol?

(1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol has a molecular weight of 584.89 g/mol, XLogP of 9.76, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,6R)-6-[(1Z,3E,5E,7E,9E,11Z,13E,15E,17Z)-18-[(4S)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol is sourced from PubChem (CID 125183331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).