ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate

C31H35NO6 — CID 135034630

IUPACethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate
SMILESCCOC(=O)C1=C2C[C@@H]3C(=O)C=C(C)C(=O)[C@]3(C)C(C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CCc1ccccc1
InChIInChI=1S/C31H35NO6/c1-6-38-30(37)24-19(13-12-18-10-8-7-9-11-18)25-26(29(36)32(5)28(25)35)23-17(3)31(4)21(15-20(23)24)22(33)14-16(2)27(31)34/h7-11,14,17,19,21,23,25-26H,6,12-13,15H2,1-5H3/t17?,19-,21+,23+,25-,26+,31+/m0/s1
InChIKeyDHXQBHWRUYIQRH-MNSKBQDGSA-N
MW517.62 g/mol
LogP3.72
Rot. Bonds5

About ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate

ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate (PubChem CID 135034630) has the molecular formula C31H35NO6 and a molecular weight of 517.62 g/mol. Its IUPAC name is ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate
PubChem CID135034630
Molecular FormulaC31H35NO6
Molecular Weight517.62 g/mol
Exact Mass517.25
IUPAC Nameethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate
SMILESCCOC(=O)C1=C2C[C@@H]3C(=O)C=C(C)C(=O)[C@]3(C)C(C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CCc1ccccc1
InChIInChI=1S/C31H35NO6/c1-6-38-30(37)24-19(13-12-18-10-8-7-9-11-18)25-26(29(36)32(5)28(25)35)23-17(3)31(4)21(15-20(23)24)22(33)14-16(2)27(31)34/h7-11,14,17,19,21,23,25-26H,6,12-13,15H2,1-5H3/t17?,19-,21+,23+,25-,26+,31+/m0/s1
InChIKeyDHXQBHWRUYIQRH-MNSKBQDGSA-N
XLogP3.72
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl (2S)-5-(dimethylamino)-5-oxo-2-[(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 118722466
dimethyl (4R,5R,9S,10R,14S,15S)-3,3,12-trimethyl-2,11,13-trioxo-15-phenyl-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
CID 16725273
dimethyl (5R,9S,10R,14S,15R)-12-benzyl-3,3-diethyl-15-methyl-2,11,13-trioxo-12-azatetracyclo[7.6.1.04,16.010,14]hexadeca-1(16),6-diene-5,7-dicarboxylate
CID 16725312
ethyl (3aS,4R,6aS,9aR,10aS,10bR)-2,8,10-trimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
CID 135034627
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
ethyl (3aS,4R,7S,9aS,9bR)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate
CID 135034631
5-O-ethyl 8-O-methyl (3aS,4R,7S,8R,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate
CID 135034632
5-O-ethyl 8-O-methyl (3aS,4R,7R,8S,9aS,9bR)-8-cyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5,8-dicarboxylate
CID 135034797
ethyl (3aS,4R,6aS,9aR,10aS,10bR)-8,10-dimethyl-1,3,7,9-tetraoxo-4-(2-phenylethyl)-3a,4,6,6a,9a,10,10a,10b-octahydro-[2]benzofuro[4,5-f]isoindole-5-carboxylate
CID 135035268
ethyl (3aS,4S,6aS,9aR,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
CID 135035502
ethyl (3aS,4S,6aS,9aR,10R,10aS,10bR)-4-(4-cyanophenyl)-2,8,10-trimethyl-1,3,7,9-tetraoxo-3a,4,6,6a,9a,10,10a,10b-octahydroisoindolo[5,6-e]isoindole-5-carboxylate
CID 139095025
ethyl (3aR,4S,7S,9S,9aR,9bS)-8,8-dicyano-7-(4-cyanophenyl)-2,9-dimethyl-1,3-dioxo-4-(2-phenylethyl)-4,6,7,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-5-carboxylate
CID 139095027

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate?
The IUPAC name of ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate (CID 135034630) is ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate?
The canonical SMILES for ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate is CCOC(=O)C1=C2C[C@@H]3C(=O)C=C(C)C(=O)[C@]3(C)C(C)[C@H]2[C@H]2C(=O)N(C)C(=O)[C@H]2[C@H]1CCc1ccccc1.
What is the InChIKey of ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate?
The InChIKey is DHXQBHWRUYIQRH-MNSKBQDGSA-N. The full InChI is InChI=1S/C31H35NO6/c1-6-38-30(37)24-19(13-12-18-10-8-7-9-11-18)25-26(29(36)32(5)28(25)35)23-17(3)31(4)21(15-20(23)24)22(33)14-16(2)27(31)34/h7-11,14,17,19,21,23,25-26H,6,12-13,15H2,1-5H3/t17?,19-,21+,23+,25-,26+,31+/m0/s1.
What are the key properties of ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate?
ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,6aS,10aR,11aS,11bR)-2,9,10a,11-tetramethyl-1,3,7,10-tetraoxo-4-(2-phenylethyl)-4,6,6a,11,11a,11b-hexahydro-3aH-naphtho[2,3-e]isoindole-5-carboxylate is sourced from PubChem (CID 135034630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).