methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

C33H39F3O10 — CID 102420154

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 102420154) has the molecular formula C33H39F3O10 and a molecular weight of 652.66 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
• PubChem CID: 102420154
• Molecular Formula: C33H39F3O10
• Molecular Weight: 652.66 g/mol
• Exact Mass: 652.25
• IUPAC Name: methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
• SMILES: C=C[C@H](C[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C33H39F3O10/c1-7-20(46-29(41)32(43-6,33(34,35)36)19-11-9-8-10-12-19)15-21-17-31(4)22(28(40)45-21)13-14-30(3)23(27(39)42-5)16-24(44-18(2)37)25(38)26(30)31/h7-12,20-24,26H,1,13-17H2,2-6H3/t20-,21-,22+,23+,24+,26+,30+,31+,32-/m1/s1
• InChIKey: BKZWATQVVXSIBD-PIQREXBUSA-N
• XLogP: 4.63
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?

The IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 102420154) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

What is the SMILES notation for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?

The canonical SMILES for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is C=C[C@H](C[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1)OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.

What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?

The InChIKey is BKZWATQVVXSIBD-PIQREXBUSA-N. The full InChI is InChI=1S/C33H39F3O10/c1-7-20(46-29(41)32(43-6,33(34,35)36)19-11-9-8-10-12-19)15-21-17-31(4)22(28(40)45-21)13-14-30(3)23(27(39)42-5)16-24(44-18(2)37)25(38)26(30)31/h7-12,20-24,26H,1,13-17H2,2-6H3/t20-,21-,22+,23+,24+,26+,30+,31+,32-/m1/s1.

What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 652.66 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(2S)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxybut-3-enyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 102420154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).