ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

C30H32N2O7 — CID 135004034

IUPACethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2[C@@H](C2=C[C@H]3OC(C)(C)O[C@H]3O2)N1Cc1ccccc1
InChIInChI=1S/C30H32N2O7/c1-5-36-28(35)25-23-22(26(33)32(27(23)34)19-13-11-17(2)12-14-19)24(31(25)16-18-9-7-6-8-10-18)20-15-21-29(37-20)39-30(3,4)38-21/h6-15,21-25,29H,5,16H2,1-4H3/t21-,22+,23-,24-,25+,29-/m1/s1
InChIKeyQCOQGCHNXBZUJA-GQTHKLCFSA-N
MW532.59 g/mol
LogP3.31
Rot. Bonds6

About ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate

ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 135004034) has the molecular formula C30H32N2O7 and a molecular weight of 532.59 g/mol. Its IUPAC name is ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID135004034
Molecular FormulaC30H32N2O7
Molecular Weight532.59 g/mol
Exact Mass532.22
IUPAC Nameethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2[C@@H](C2=C[C@H]3OC(C)(C)O[C@H]3O2)N1Cc1ccccc1
InChIInChI=1S/C30H32N2O7/c1-5-36-28(35)25-23-22(26(33)32(27(23)34)19-13-11-17(2)12-14-19)24(31(25)16-18-9-7-6-8-10-18)20-15-21-29(37-20)39-30(3,4)38-21/h6-15,21-25,29H,5,16H2,1-4H3/t21-,22+,23-,24-,25+,29-/m1/s1
InChIKeyQCOQGCHNXBZUJA-GQTHKLCFSA-N
XLogP3.31
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate 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 ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 135004034) is ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]2[C@@H](C2=C[C@H]3OC(C)(C)O[C@H]3O2)N1Cc1ccccc1.
What is the InChIKey of ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is QCOQGCHNXBZUJA-GQTHKLCFSA-N. The full InChI is InChI=1S/C30H32N2O7/c1-5-36-28(35)25-23-22(26(33)32(27(23)34)19-13-11-17(2)12-14-19)24(31(25)16-18-9-7-6-8-10-18)20-15-21-29(37-20)39-30(3,4)38-21/h6-15,21-25,29H,5,16H2,1-4H3/t21-,22+,23-,24-,25+,29-/m1/s1.
What are the key properties of ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 532.59 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,3aR,6aS)-1-[(3aR,6aR)-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methylphenyl)-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 135004034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).