[(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate

C42H58O7 — CID 154702551

About [(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate

[(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate (PubChem CID 154702551) has the molecular formula C42H58O7 and a molecular weight of 674.92 g/mol. Its IUPAC name is [(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate
• PubChem CID: 154702551
• Molecular Formula: C42H58O7
• Molecular Weight: 674.92 g/mol
• Exact Mass: 674.42
• IUPAC Name: [(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate
• SMILES: CC(=O)O[C@H]1CC(C)(C)C(=C2OC2/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/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/C42H58O7/c1-27(18-14-20-29(3)34(45)26-42-39(8,9)22-32(44)23-41(42,11)49-42)16-12-13-17-28(2)19-15-21-30(4)35-36(48-35)37-38(6,7)24-33(47-31(5)43)25-40(37,10)46/h12-21,32-33,35,44,46H,22-26H2,1-11H3/b13-12+,18-14+,19-15+,27-16+,28-17+,29-20+,30-21+,37-36?/t32-,33-,35?,40+,41+,42-/m0/s1
• InChIKey: CTCRRBGXNSCWBJ-ZXPGNIKJSA-N
• XLogP: 8.26
• TPSA: 108.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.92
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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 [(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate?

The IUPAC name of [(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate (CID 154702551) is [(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate.

What is the SMILES notation for [(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate?

The canonical SMILES for [(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate is CC(=O)O[C@H]1CC(C)(C)C(=C2OC2/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/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-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate?

The InChIKey is CTCRRBGXNSCWBJ-ZXPGNIKJSA-N. The full InChI is InChI=1S/C42H58O7/c1-27(18-14-20-29(3)34(45)26-42-39(8,9)22-32(44)23-41(42,11)49-42)16-12-13-17-28(2)19-15-21-30(4)35-36(48-35)37-38(6,7)24-33(47-31(5)43)25-40(37,10)46/h12-21,32-33,35,44,46H,22-26H2,1-11H3/b13-12+,18-14+,19-15+,27-16+,28-17+,29-20+,30-21+,37-36?/t32-,33-,35?,40+,41+,42-/m0/s1.

What are the key properties of [(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate?

[(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate has a molecular weight of 674.92 g/mol, XLogP of 8.26, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-hydroxy-4-[3-[(2E,4E,6E,8E,10E,12E,14E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaen-2-yl]oxiran-2-ylidene]-3,5,5-trimethylcyclohexyl] acetate is sourced from PubChem (CID 154702551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).