[(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate

C42H70O6 — CID 172994657

About [(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate

[(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate (PubChem CID 172994657) has the molecular formula C42H70O6 and a molecular weight of 671.02 g/mol. Its IUPAC name is [(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate
• PubChem CID: 172994657
• Molecular Formula: C42H70O6
• Molecular Weight: 671.02 g/mol
• Exact Mass: 670.52
• IUPAC Name: [(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate
• SMILES: CC(=O)O[C@H]1CC(C)(C)C(=CCC(C)C/C=C/C(C)CCCCC(C)CC/C=C(\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1
• InChI: InChI=1S/C42H70O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h14,18,21,23,29-31,34-35,44,46H,12-13,15-17,19-20,22,24-28H2,1-11H3/b18-14+,32-21+,37-23?/t29?,30?,31?,34-,35-,40+,41+,42-/m0/s1
• InChIKey: HKLFEFBGOSXPDP-HWLXEEOASA-N
• XLogP: 9.61
• TPSA: 96.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.02
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate?

The IUPAC name of [(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate (CID 172994657) is [(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate.

What is the SMILES notation for [(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate?

The canonical SMILES for [(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate is CC(=O)O[C@H]1CC(C)(C)C(=CCC(C)C/C=C/C(C)CCCCC(C)CC/C=C(\C)C(=O)C[C@@]23O[C@]2(C)C[C@@H](O)CC3(C)C)[C@](C)(O)C1.

What is the InChIKey of [(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate?

The InChIKey is HKLFEFBGOSXPDP-HWLXEEOASA-N. The full InChI is InChI=1S/C42H70O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h14,18,21,23,29-31,34-35,44,46H,12-13,15-17,19-20,22,24-28H2,1-11H3/b18-14+,32-21+,37-23?/t29?,30?,31?,34-,35-,40+,41+,42-/m0/s1.

What are the key properties of [(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate?

[(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate has a molecular weight of 671.02 g/mol, XLogP of 9.61, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-hydroxy-4-[(5E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-5,15-dienylidene]-3,5,5-trimethylcyclohexyl] acetate is sourced from PubChem (CID 172994657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).