trans-(1R,3S)-6-[(4E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,13,15,17-pentaenyl]-1,5,5-trimethylcyclohexane-1,3-diol

C40H66O4 — CID 178183845

About trans-(1R,3S)-6-[(4E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,13,15,17-pentaenyl]-1,5,5-trimethylcyclohexane-1,3-diol

trans-(1R,3S)-6-[(4E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,13,15,17-pentaenyl]-1,5,5-trimethylcyclohexane-1,3-diol (PubChem CID 178183845) has the molecular formula C40H66O4 and a molecular weight of 610.96 g/mol. Its IUPAC name is trans-(1R,3S)-6-[(4E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,13,15,17-pentaenyl]-1,5,5-trimethylcyclohexane-1,3-diol.

Molecular Properties

• Compound Name: trans-(1R,3S)-6-[(4E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,13,15,17-pentaenyl]-1,5,5-trimethylcyclohexane-1,3-diol
• PubChem CID: 178183845
• Molecular Formula: C40H66O4
• Molecular Weight: 610.96 g/mol
• Exact Mass: 610.50
• IUPAC Name: trans-(1R,3S)-6-[(4E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,13,15,17-pentaenyl]-1,5,5-trimethylcyclohexane-1,3-diol
• SMILES: CC(=C/C=C/C(C)CCCCC(C)C/C=C/C(C)C=CC1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C
• InChI: InChI=1S/C40H66O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h13-14,18-24,29-31,33-35,41-43H,11-12,15-17,25-28H2,1-10H3/b18-14+,19-13+,22-21?,24-23+,32-20-/t29?,30?,31?,33-,34-,35?,38+,39+,40-/m0/s1
• InChIKey: WIDZSGODJVTWNG-UTHJTCMUSA-N
• XLogP: 9.27
• TPSA: 73.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.96
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of trans-(1R,3S)-6-[(4E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,13,15,17-pentaenyl]-1,5,5-trimethylcyclohexane-1,3-diol (CID 178183845) is trans-(1R,3S)-6-[(4E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,13,15,17-pentaenyl]-1,5,5-trimethylcyclohexane-1,3-diol.

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

The canonical SMILES for trans-(1R,3S)-6-[(4E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,13,15,17-pentaenyl]-1,5,5-trimethylcyclohexane-1,3-diol is CC(=C/C=C/C(C)CCCCC(C)C/C=C/C(C)C=CC1C(C)(C)C[C@H](O)C[C@@]1(C)O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C.

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

The InChIKey is WIDZSGODJVTWNG-UTHJTCMUSA-N. The full InChI is InChI=1S/C40H66O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h13-14,18-24,29-31,33-35,41-43H,11-12,15-17,25-28H2,1-10H3/b18-14+,19-13+,22-21?,24-23+,32-20-/t29?,30?,31?,33-,34-,35?,38+,39+,40-/m0/s1.

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

trans-(1R,3S)-6-[(4E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,13,15,17-pentaenyl]-1,5,5-trimethylcyclohexane-1,3-diol has a molecular weight of 610.96 g/mol, XLogP of 9.27, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-6-[(4E,13E,15Z,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,4,13,15,17-pentaenyl]-1,5,5-trimethylcyclohexane-1,3-diol is sourced from PubChem (CID 178183845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).