2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid

C31H32N2O11 — CID 11635789

About 2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid

2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid (PubChem CID 11635789) has the molecular formula C31H32N2O11 and a molecular weight of 608.60 g/mol. Its IUPAC name is 2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid
• PubChem CID: 11635789
• Molecular Formula: C31H32N2O11
• Molecular Weight: 608.60 g/mol
• Exact Mass: 608.20
• IUPAC Name: 2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid
• SMILES: C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](N2C(=O)c4ccccc4C2=O)CC[C@@]3(O)[C@H]1C5.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C27H26N2O5.C4H6O6/c1-2-12-28-13-11-26-21-15-7-8-19(30)22(21)34-23(26)18(9-10-27(26,33)20(28)14-15)29-24(31)16-5-3-4-6-17(16)25(29)32;5-1(3(7)8)2(6)4(9)10/h2-8,18,20,23,30,33H,1,9-14H2;1-2,5-6H,(H,7,8)(H,9,10)/t18-,20-,23-,26+,27-;/m1./s1
• InChIKey: XNOCRBZHNAFMKP-NQYPMLLHSA-N
• XLogP: 0.27
• TPSA: 205.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.60
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid?

The IUPAC name of 2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid (CID 11635789) is 2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid?

The canonical SMILES for 2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid is C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](N2C(=O)c4ccccc4C2=O)CC[C@@]3(O)[C@H]1C5.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid?

The InChIKey is XNOCRBZHNAFMKP-NQYPMLLHSA-N. The full InChI is InChI=1S/C27H26N2O5.C4H6O6/c1-2-12-28-13-11-26-21-15-7-8-19(30)22(21)34-23(26)18(9-10-27(26,33)20(28)14-15)29-24(31)16-5-3-4-6-17(16)25(29)32;5-1(3(7)8)2(6)4(9)10/h2-8,18,20,23,30,33H,1,9-14H2;1-2,5-6H,(H,7,8)(H,9,10)/t18-,20-,23-,26+,27-;/m1./s1.

What are the key properties of 2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid?

2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid has a molecular weight of 608.60 g/mol, XLogP of 0.27, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,4aS,7R,7aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]isoindole-1,3-dione;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 11635789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).