(1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

C30H27N3O7 — CID 95373336

About (1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (PubChem CID 95373336) has the molecular formula C30H27N3O7 and a molecular weight of 541.56 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• PubChem CID: 95373336
• Molecular Formula: C30H27N3O7
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.18
• IUPAC Name: (1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione
• SMILES: CCc1ccc2c(c1)[C@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2
• InChI: InChI=1S/C30H27N3O7/c1-2-15-3-6-19-18(11-15)30(29(38)31-19)26-25(20(32-30)12-16-4-7-21(34)22(35)13-16)27(36)33(28(26)37)17-5-8-23-24(14-17)40-10-9-39-23/h3-8,11,13-14,20,25-26,32,34-35H,2,9-10,12H2,1H3,(H,31,38)/t20-,25+,26-,30+/m0/s1
• InChIKey: RKVSPMXKWFVSSN-ZLEDHLGDSA-N
• XLogP: 2.60
• TPSA: 137.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The IUPAC name of (1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione (CID 95373336) is (1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The canonical SMILES for (1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is CCc1ccc2c(c1)[C@]1(N[C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2.

What is the InChIKey of (1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

The InChIKey is RKVSPMXKWFVSSN-ZLEDHLGDSA-N. The full InChI is InChI=1S/C30H27N3O7/c1-2-15-3-6-19-18(11-15)30(29(38)31-19)26-25(20(32-30)12-16-4-7-21(34)22(35)13-16)27(36)33(28(26)37)17-5-8-23-24(14-17)40-10-9-39-23/h3-8,11,13-14,20,25-26,32,34-35H,2,9-10,12H2,1H3,(H,31,38)/t20-,25+,26-,30+/m0/s1.

What are the key properties of (1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione?

(1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione has a molecular weight of 541.56 g/mol, XLogP of 2.60, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aR,6aS)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3,4-dihydroxyphenyl)methyl]-5'-ethylspiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-2',4,6-trione is sourced from PubChem (CID 95373336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).