[(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C34H41F3O8 — CID 23250369

About [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23250369) has the molecular formula C34H41F3O8 and a molecular weight of 634.69 g/mol. Its IUPAC name is [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 23250369
• Molecular Formula: C34H41F3O8
• Molecular Weight: 634.69 g/mol
• Exact Mass: 634.28
• IUPAC Name: [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: C=C/C(C)=C\C[C@]1(C)[C@H](C)CC[C@@]23C(=C[C@H](OC(=O)[C@](OC)(c4ccccc4)C(F)(F)F)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
• InChI: InChI=1S/C34H41F3O8/c1-8-20(2)14-16-31(6)21(3)15-17-32-26(28(42-22(4)38)45-30(32)43-23(5)39)18-25(19-27(31)32)44-29(40)33(41-7,34(35,36)37)24-12-10-9-11-13-24/h8-14,18,21,25,27-28,30H,1,15-17,19H2,2-7H3/b20-14-/t21-,25+,27+,28+,30-,31-,32-,33-/m1/s1
• InChIKey: CRGXOERVEWLRJS-JYXGXAKUSA-N
• XLogP: 6.70
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.69
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23250369) is [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C/C(C)=C\C[C@]1(C)[C@H](C)CC[C@@]23C(=C[C@H](OC(=O)[C@](OC)(c4ccccc4)C(F)(F)F)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O.

What is the InChIKey of [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is CRGXOERVEWLRJS-JYXGXAKUSA-N. The full InChI is InChI=1S/C34H41F3O8/c1-8-20(2)14-16-31(6)21(3)15-17-32-26(28(42-22(4)38)45-30(32)43-23(5)39)18-25(19-27(31)32)44-29(40)33(41-7,34(35,36)37)24-12-10-9-11-13-24/h8-14,18,21,25,27-28,30H,1,15-17,19H2,2-7H3/b20-14-/t21-,25+,27+,28+,30-,31-,32-,33-/m1/s1.

What are the key properties of [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 634.69 g/mol, XLogP of 6.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,5R,6aS,7R,8R,10aS)-1,3-diacetyloxy-7,8-dimethyl-7-[(2Z)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23250369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).