5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate

C34H35NO8 — CID 135035497

IUPAC5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate
SMILESCCOC(=O)C1=C2CC(C(=O)OC)=C(C(=O)OC)C(C)[C@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]1CCc1ccccc1
InChIInChI=1S/C34H35NO8/c1-5-43-34(40)27-22(17-16-20-12-8-6-9-13-20)28-29(31(37)35(30(28)36)21-14-10-7-11-15-21)25-19(2)26(33(39)42-4)24(18-23(25)27)32(38)41-3/h6-15,19,22,25,28-29H,5,16-18H2,1-4H3/t19?,22-,25+,28-,29+/m0/s1
InChIKeyHMRRMFIIXXZCAC-CGUQMEIKSA-N
MW585.65 g/mol
LogP4.21
Rot. Bonds8

About 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate

5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate (PubChem CID 135035497) has the molecular formula C34H35NO8 and a molecular weight of 585.65 g/mol. Its IUPAC name is 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate.

Molecular Properties

Compound Name5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate
PubChem CID135035497
Molecular FormulaC34H35NO8
Molecular Weight585.65 g/mol
Exact Mass585.24
IUPAC Name5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate
SMILESCCOC(=O)C1=C2CC(C(=O)OC)=C(C(=O)OC)C(C)[C@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]1CCc1ccccc1
InChIInChI=1S/C34H35NO8/c1-5-43-34(40)27-22(17-16-20-12-8-6-9-13-20)28-29(31(37)35(30(28)36)21-14-10-7-11-15-21)25-19(2)26(33(39)42-4)24(18-23(25)27)32(38)41-3/h6-15,19,22,25,28-29H,5,16-18H2,1-4H3/t19?,22-,25+,28-,29+/m0/s1
InChIKeyHMRRMFIIXXZCAC-CGUQMEIKSA-N
XLogP4.21
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.65
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate?
The IUPAC name of 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate (CID 135035497) is 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate.
What is the SMILES notation for 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate?
The canonical SMILES for 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate is CCOC(=O)C1=C2CC(C(=O)OC)=C(C(=O)OC)C(C)[C@H]2[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]2[C@H]1CCc1ccccc1.
What is the InChIKey of 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate?
The InChIKey is HMRRMFIIXXZCAC-CGUQMEIKSA-N. The full InChI is InChI=1S/C34H35NO8/c1-5-43-34(40)27-22(17-16-20-12-8-6-9-13-20)28-29(31(37)35(30(28)36)21-14-10-7-11-15-21)25-19(2)26(33(39)42-4)24(18-23(25)27)32(38)41-3/h6-15,19,22,25,28-29H,5,16-18H2,1-4H3/t19?,22-,25+,28-,29+/m0/s1.
What are the key properties of 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate?
5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate has a molecular weight of 585.65 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,9aS,9bR)-9-methyl-1,3-dioxo-2-phenyl-4-(2-phenylethyl)-3a,4,6,9,9a,9b-hexahydrobenzo[e]isoindole-5,7,8-tricarboxylate is sourced from PubChem (CID 135035497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).