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

C27H29F3O8 — CID 70681353

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C(F)(F)F)c3)C[C@]21C
InChIInChI=1S/C27H29F3O8/c1-13(31)37-18-11-17(23(34)36-4)25(2)9-8-16-24(35)38-19(12-26(16,3)22(25)21(18)33)20(32)14-6-5-7-15(10-14)27(28,29)30/h5-7,10,16-19,22H,8-9,11-12H2,1-4H3/t16-,17-,18-,19-,22-,25-,26-/m0/s1
InChIKeyJDHFDTLZULYUQL-CGPRNCPCSA-N
MW538.52 g/mol
LogP3.94
Rot. Bonds4

About 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

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 (PubChem CID 70681353) has the molecular formula C27H29F3O8 and a molecular weight of 538.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID70681353
Molecular FormulaC27H29F3O8
Molecular Weight538.52 g/mol
Exact Mass538.18
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C(F)(F)F)c3)C[C@]21C
InChIInChI=1S/C27H29F3O8/c1-13(31)37-18-11-17(23(34)36-4)25(2)9-8-16-24(35)38-19(12-26(16,3)22(25)21(18)33)20(32)14-6-5-7-15(10-14)27(28,29)30/h5-7,10,16-19,22H,8-9,11-12H2,1-4H3/t16-,17-,18-,19-,22-,25-,26-/m0/s1
InChIKeyJDHFDTLZULYUQL-CGPRNCPCSA-N
XLogP3.94
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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-2-(3-carbamoylbenzoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 60150457
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(3-cyanobenzoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 70685543
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(1S)-1-[(2S)-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 139190177
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[(1S)-1-[(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 44244331
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
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[4-ethoxycarbonyl-3-(trifluoromethyl)phenyl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 52952312
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
3-Isopropyl-6a,7,10b-trimethyl-8-(2-oxo-2-phenylethyl)dodecahydrobenzo[f]chromene-7-carboxylic acid, methyl ester
CID 570766
(1S,12S,16R)-1,12-dimethyl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-triene-8,11-dione
CID 10730750

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-[3-(trifluoromethyl)benzoyl]-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-[3-(trifluoromethyl)benzoyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 70681353) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C(F)(F)F)c3)C[C@]21C.
What is the InChIKey of 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?
The InChIKey is JDHFDTLZULYUQL-CGPRNCPCSA-N. The full InChI is InChI=1S/C27H29F3O8/c1-13(31)37-18-11-17(23(34)36-4)25(2)9-8-16-24(35)38-19(12-26(16,3)22(25)21(18)33)20(32)14-6-5-7-15(10-14)27(28,29)30/h5-7,10,16-19,22H,8-9,11-12H2,1-4H3/t16-,17-,18-,19-,22-,25-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 538.52 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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-[3-(trifluoromethyl)benzoyl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 70681353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).