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

C31H38O11 — CID 52952109

IUPACdiethyl 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
SMILESCCOC(=O)c1ccc([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)cc1C(=O)OCC
InChIInChI=1S/C31H38O11/c1-7-39-26(34)18-10-9-17(13-19(18)27(35)40-8-2)23-15-31(5)20(29(37)42-23)11-12-30(4)21(28(36)38-6)14-22(41-16(3)32)24(33)25(30)31/h9-10,13,20-23,25H,7-8,11-12,14-15H2,1-6H3/t20-,21-,22-,23-,25-,30-,31-/m0/s1
InChIKeyYBRXYXZMDSIZKV-JUGOEGLNSA-N
MW586.63 g/mol
LogP3.76
Rot. Bonds7

About 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

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 (PubChem CID 52952109) has the molecular formula C31H38O11 and a molecular weight of 586.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl 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
PubChem CID52952109
Molecular FormulaC31H38O11
Molecular Weight586.63 g/mol
Exact Mass586.24
IUPAC Namediethyl 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
SMILESCCOC(=O)c1ccc([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)cc1C(=O)OCC
InChIInChI=1S/C31H38O11/c1-7-39-26(34)18-10-9-17(13-19(18)27(35)40-8-2)23-15-31(5)20(29(37)42-23)11-12-30(4)21(28(36)38-6)14-22(41-16(3)32)24(33)25(30)31/h9-10,13,20-23,25H,7-8,11-12,14-15H2,1-6H3/t20-,21-,22-,23-,25-,30-,31-/m0/s1
InChIKeyYBRXYXZMDSIZKV-JUGOEGLNSA-N
XLogP3.76
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.63
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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
trimethyl (1S,4aS)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1,6,7-tricarboxylate
CID 44362056
1-O-methyl 6-O,7-O-dipropan-2-yl (1S,4aS)-1,4a-dimethyl-2,3,4,10a-tetrahydrophenanthrene-1,6,7-tricarboxylate
CID 44362123
trimethyl (1S,4aS)-1,4a-dimethyl-9-oxo-8-propyl-3,4,10,10a-tetrahydro-2H-phenanthrene-1,6,7-tricarboxylate
CID 44362170
trimethyl (1S,4aS)-8-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1,6,7-tricarboxylate
CID 44362175
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-9-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 52952008
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-(17-methyl-9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 52952108
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-2-(3-hydroxybenzoyl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 70683436
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1ccc([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)cc1C(=O)OCC.
What is the InChIKey of 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?
The InChIKey is YBRXYXZMDSIZKV-JUGOEGLNSA-N. The full InChI is InChI=1S/C31H38O11/c1-7-39-26(34)18-10-9-17(13-19(18)27(35)40-8-2)23-15-31(5)20(29(37)42-23)11-12-30(4)21(28(36)38-6)14-22(41-16(3)32)24(33)25(30)31/h9-10,13,20-23,25H,7-8,11-12,14-15H2,1-6H3/t20-,21-,22-,23-,25-,30-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 586.63 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 52952109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).