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

C31H36O8 — CID 118723844

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[2-(2-phenylethyl)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](c3ccoc3CCc3ccccc3)C[C@]21C
InChIInChI=1S/C31H36O8/c1-18(32)38-24-16-22(28(34)36-4)30(2)14-12-21-29(35)39-25(17-31(21,3)27(30)26(24)33)20-13-15-37-23(20)11-10-19-8-6-5-7-9-19/h5-9,13,15,21-22,24-25,27H,10-12,14,16-17H2,1-4H3/t21-,22-,24-,25-,27-,30-,31-/m0/s1
InChIKeyCBRPVBMHWJPDRX-DERZLQSWSA-N
MW536.62 g/mol
LogP4.79
Rot. Bonds6

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[2-(2-phenylethyl)furan-3-yl]-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-[2-(2-phenylethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 118723844) has the molecular formula C31H36O8 and a molecular weight of 536.62 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[2-(2-phenylethyl)furan-3-yl]-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-[2-(2-phenylethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID118723844
Molecular FormulaC31H36O8
Molecular Weight536.62 g/mol
Exact Mass536.24
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[2-(2-phenylethyl)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](c3ccoc3CCc3ccccc3)C[C@]21C
InChIInChI=1S/C31H36O8/c1-18(32)38-24-16-22(28(34)36-4)30(2)14-12-21-29(35)39-25(17-31(21,3)27(30)26(24)33)20-13-15-37-23(20)11-10-19-8-6-5-7-9-19/h5-9,13,15,21-22,24-25,27H,10-12,14,16-17H2,1-4H3/t21-,22-,24-,25-,27-,30-,31-/m0/s1
InChIKeyCBRPVBMHWJPDRX-DERZLQSWSA-N
XLogP4.79
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.79
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-[2-(2-phenylethyl)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 (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[2-(2-phenylethyl)furan-3-yl]-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-[2-(2-phenylethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 118723844) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[2-(2-phenylethyl)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 (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[2-(2-phenylethyl)furan-3-yl]-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-[2-(2-phenylethyl)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](c3ccoc3CCc3ccccc3)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-[2-(2-phenylethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is CBRPVBMHWJPDRX-DERZLQSWSA-N. The full InChI is InChI=1S/C31H36O8/c1-18(32)38-24-16-22(28(34)36-4)30(2)14-12-21-29(35)39-25(17-31(21,3)27(30)26(24)33)20-13-15-37-23(20)11-10-19-8-6-5-7-9-19/h5-9,13,15,21-22,24-25,27H,10-12,14,16-17H2,1-4H3/t21-,22-,24-,25-,27-,30-,31-/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-[2-(2-phenylethyl)furan-3-yl]-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-[2-(2-phenylethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 536.62 g/mol, XLogP of 4.79, 6 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-[2-(2-phenylethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 118723844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).