6-[(3E,5E,7E,9E,11Z,13Z,15E,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol

C40H56O4 — CID 5320120

About 6-[(3E,5E,7E,9E,11Z,13Z,15E,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol

6-[(3E,5E,7E,9E,11Z,13Z,15E,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol (PubChem CID 5320120) has the molecular formula C40H56O4 and a molecular weight of 600.88 g/mol. Its IUPAC name is 6-[(3E,5E,7E,9E,11Z,13Z,15E,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol.

Molecular Properties

• Compound Name: 6-[(3E,5E,7E,9E,11Z,13Z,15E,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
• PubChem CID: 5320120
• Molecular Formula: C40H56O4
• Molecular Weight: 600.88 g/mol
• Exact Mass: 600.42
• IUPAC Name: 6-[(3E,5E,7E,9E,11Z,13Z,15E,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
• SMILES: CC(/C=C\C=C(C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)CC(O)CC1(C)O
• InChI: InChI=1S/C40H56O4/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/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14-,24-23+,29-15+,30-16-,31-19+,32-20+
• InChIKey: PGYAYSRVSAJXTE-ISGDEEDUSA-N
• XLogP: 8.72
• TPSA: 73.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.88
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 6-[(3E,5E,7E,9E,11Z,13Z,15E,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol?

The IUPAC name of 6-[(3E,5E,7E,9E,11Z,13Z,15E,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol (CID 5320120) is 6-[(3E,5E,7E,9E,11Z,13Z,15E,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol.

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

The canonical SMILES for 6-[(3E,5E,7E,9E,11Z,13Z,15E,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol is CC(/C=C\C=C(C)\C=C\C12OC1(C)CC(O)CC2(C)C)=C/C=C/C=C(C)/C=C/C=C(\C)C=C=C1C(C)(C)CC(O)CC1(C)O.

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

The InChIKey is PGYAYSRVSAJXTE-ISGDEEDUSA-N. The full InChI is InChI=1S/C40H56O4/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/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14-,24-23+,29-15+,30-16-,31-19+,32-20+.

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

6-[(3E,5E,7E,9E,11Z,13Z,15E,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol has a molecular weight of 600.88 g/mol, XLogP of 8.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3E,5E,7E,9E,11Z,13Z,15E,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol is sourced from PubChem (CID 5320120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).