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

C29H35NO8 — CID 135034628

IUPAC5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate
SMILESCCOC(=O)C1=C2C[C@H](C(=O)OC)[C@H](C(=O)OC)C(C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CCc1ccccc1
InChIInChI=1S/C29H35NO8/c1-6-38-29(35)22-17(13-12-16-10-8-7-9-11-16)23-24(26(32)30(3)25(23)31)20-15(2)21(28(34)37-5)19(14-18(20)22)27(33)36-4/h7-11,15,17,19-21,23-24H,6,12-14H2,1-5H3/t15?,17-,19-,20+,21+,23-,24+/m0/s1
InChIKeyDUYJZFTYEGRNOI-IOMKAXHSSA-N
MW525.60 g/mol
LogP2.57
Rot. Bonds7

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

5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate (PubChem CID 135034628) has the molecular formula C29H35NO8 and a molecular weight of 525.60 g/mol. Its IUPAC name is 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate.

Molecular Properties

Compound Name5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate
PubChem CID135034628
Molecular FormulaC29H35NO8
Molecular Weight525.60 g/mol
Exact Mass525.24
IUPAC Name5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate
SMILESCCOC(=O)C1=C2C[C@H](C(=O)OC)[C@H](C(=O)OC)C(C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CCc1ccccc1
InChIInChI=1S/C29H35NO8/c1-6-38-29(35)22-17(13-12-16-10-8-7-9-11-16)23-24(26(32)30(3)25(23)31)20-15(2)21(28(34)37-5)19(14-18(20)22)27(33)36-4/h7-11,15,17,19-21,23-24H,6,12-14H2,1-5H3/t15?,17-,19-,20+,21+,23-,24+/m0/s1
InChIKeyDUYJZFTYEGRNOI-IOMKAXHSSA-N
XLogP2.57
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 52.57
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,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate?
The IUPAC name of 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate (CID 135034628) is 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate.
What is the SMILES notation for 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate?
The canonical SMILES for 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate is CCOC(=O)C1=C2C[C@H](C(=O)OC)[C@H](C(=O)OC)C(C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CCc1ccccc1.
What is the InChIKey of 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate?
The InChIKey is DUYJZFTYEGRNOI-IOMKAXHSSA-N. The full InChI is InChI=1S/C29H35NO8/c1-6-38-29(35)22-17(13-12-16-10-8-7-9-11-16)23-24(26(32)30(3)25(23)31)20-15(2)21(28(34)37-5)19(14-18(20)22)27(33)36-4/h7-11,15,17,19-21,23-24H,6,12-14H2,1-5H3/t15?,17-,19-,20+,21+,23-,24+/m0/s1.
What are the key properties of 5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate?
5-O-ethyl 7-O,8-O-dimethyl (3aS,4R,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate has a molecular weight of 525.60 g/mol, XLogP of 2.57, 7 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,7S,8R,9aS,9bR)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-3a,4,6,7,8,9,9a,9b-octahydrobenzo[e]isoindole-5,7,8-tricarboxylate is sourced from PubChem (CID 135034628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).