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

C24H27F3O8 — CID 156529561

IUPACmethyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-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](c3coc(C(F)(F)F)c3)C[C@]21C
InChIInChI=1S/C24H27F3O8/c1-11(28)34-15-8-14(20(30)32-4)22(2)6-5-13-21(31)35-16(9-23(13,3)19(22)18(15)29)12-7-17(33-10-12)24(25,26)27/h7,10,13-16,19H,5-6,8-9H2,1-4H3/t13-,14-,15-,16+,19-,22-,23-/m0/s1
InChIKeyWVIOCDOZFLIBPZ-HZBZECPFSA-N
MW500.47 g/mol
LogP4.02
Rot. Bonds3

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

methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 156529561) has the molecular formula C24H27F3O8 and a molecular weight of 500.47 g/mol. Its IUPAC name is methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID156529561
Molecular FormulaC24H27F3O8
Molecular Weight500.47 g/mol
Exact Mass500.17
IUPAC Namemethyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-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](c3coc(C(F)(F)F)c3)C[C@]21C
InChIInChI=1S/C24H27F3O8/c1-11(28)34-15-8-14(20(30)32-4)22(2)6-5-13-21(31)35-16(9-23(13,3)19(22)18(15)29)12-7-17(33-10-12)24(25,26)27/h7,10,13-16,19H,5-6,8-9H2,1-4H3/t13-,14-,15-,16+,19-,22-,23-/m0/s1
InChIKeyWVIOCDOZFLIBPZ-HZBZECPFSA-N
XLogP4.02
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 156529561) is methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-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](c3coc(C(F)(F)F)c3)C[C@]21C.
What is the InChIKey of methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is WVIOCDOZFLIBPZ-HZBZECPFSA-N. The full InChI is InChI=1S/C24H27F3O8/c1-11(28)34-15-8-14(20(30)32-4)22(2)6-5-13-21(31)35-16(9-23(13,3)19(22)18(15)29)12-7-17(33-10-12)24(25,26)27/h7,10,13-16,19H,5-6,8-9H2,1-4H3/t13-,14-,15-,16+,19-,22-,23-/m0/s1.
What are the key properties of methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 500.47 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 156529561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).