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

C29H33F3O9 — CID 52952211

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)ccc1C(F)(F)F
InChIInChI=1S/C29H33F3O9/c1-6-39-24(35)16-11-15(7-8-17(16)29(30,31)32)21-13-28(4)18(26(37)41-21)9-10-27(3)19(25(36)38-5)12-20(40-14(2)33)22(34)23(27)28/h7-8,11,18-21,23H,6,9-10,12-13H2,1-5H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1
InChIKeyONBUJBDEPCHDMV-XAGHGKQISA-N
MW582.57 g/mol
LogP4.60
Rot. Bonds5

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-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-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 52952211) has the molecular formula C29H33F3O9 and a molecular weight of 582.57 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID52952211
Molecular FormulaC29H33F3O9
Molecular Weight582.57 g/mol
Exact Mass582.21
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCCOC(=O)c1cc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)ccc1C(F)(F)F
InChIInChI=1S/C29H33F3O9/c1-6-39-24(35)16-11-15(7-8-17(16)29(30,31)32)21-13-28(4)18(26(37)41-21)9-10-27(3)19(25(36)38-5)12-20(40-14(2)33)22(34)23(27)28/h7-8,11,18-21,23H,6,9-10,12-13H2,1-5H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1
InChIKeyONBUJBDEPCHDMV-XAGHGKQISA-N
XLogP4.60
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.57
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate with MolForge

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Related Compounds

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-benzoyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 58046524
diethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate
CID 52952109
dimethyl 4-[(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-2-yl]benzene-1,2-dicarboxylate
CID 52952110
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[3-(trifluoromethyl)benzoyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 70681353
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[3-(trifluoromethoxy)benzoyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 70691889
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(3-methoxybenzoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 70696034
dimethyl (1aR,7aR)-7,7-dimethyl-2-oxo-1a,7a-dihydronaphtho[6,7-b]oxirene-3,4-dicarboxylate
CID 44586740
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-naphthalen-2-yl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 52952207
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(4-methoxybenzoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 70683422
[(1S,3R,4aS,6S,6aR,7S,10aS,10bS)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate
CID 10601842
[(1S,3S,4aS,6S,6aR,7S,10aS,10bS)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate
CID 14217902
[(1S,3R,4aS,6S,6aS,7R,10aR,10bR)-1-acetyloxy-4a,6a,7,10b-tetramethyl-2',8-dioxospiro[1,2,5,6,7,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate
CID 102063119

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-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-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 52952211) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-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-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-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-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is CCOC(=O)c1cc([C@@H]2C[C@]3(C)[C@H]4C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]4(C)CC[C@H]3C(=O)O2)ccc1C(F)(F)F.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is ONBUJBDEPCHDMV-XAGHGKQISA-N. The full InChI is InChI=1S/C29H33F3O9/c1-6-39-24(35)16-11-15(7-8-17(16)29(30,31)32)21-13-28(4)18(26(37)41-21)9-10-27(3)19(25(36)38-5)12-20(40-14(2)33)22(34)23(27)28/h7-8,11,18-21,23H,6,9-10,12-13H2,1-5H3/t18-,19-,20-,21-,23-,27-,28-/m0/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-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-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 582.57 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[3-ethoxycarbonyl-4-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 52952211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).