6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate

C20H22INO7 — CID 5461364

IUPAC6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(O)C(C[C@H](I)[C@H]3OC(=O)C[C@H]32)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22INO7/c1-27-18(24)14-9-20(26)12-7-16(23)29-17(12)13(21)8-15(20)22(14)19(25)28-10-11-5-3-2-4-6-11/h2-6,12-15,17,26H,7-10H2,1H3/t12-,13+,14+,15?,17+,20-/m1/s1
InChIKeyVRVIDZYXGHPVPV-YGPVVSRDSA-N
MW515.30 g/mol
LogP1.81
Rot. Bonds3

About 6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate

6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate (PubChem CID 5461364) has the molecular formula C20H22INO7 and a molecular weight of 515.30 g/mol. Its IUPAC name is 6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate.

Molecular Properties

Compound Name6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
PubChem CID5461364
Molecular FormulaC20H22INO7
Molecular Weight515.30 g/mol
Exact Mass515.04
IUPAC Name6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@]2(O)C(C[C@H](I)[C@H]3OC(=O)C[C@H]32)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22INO7/c1-27-18(24)14-9-20(26)12-7-16(23)29-17(12)13(21)8-15(20)22(14)19(25)28-10-11-5-3-2-4-6-11/h2-6,12-15,17,26H,7-10H2,1H3/t12-,13+,14+,15?,17+,20-/m1/s1
InChIKeyVRVIDZYXGHPVPV-YGPVVSRDSA-N
XLogP1.81
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate 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 6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
The IUPAC name of 6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate (CID 5461364) is 6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate.
What is the SMILES notation for 6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
The canonical SMILES for 6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate is COC(=O)[C@@H]1C[C@]2(O)C(C[C@H](I)[C@H]3OC(=O)C[C@H]32)N1C(=O)OCc1ccccc1.
What is the InChIKey of 6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
The InChIKey is VRVIDZYXGHPVPV-YGPVVSRDSA-N. The full InChI is InChI=1S/C20H22INO7/c1-27-18(24)14-9-20(26)12-7-16(23)29-17(12)13(21)8-15(20)22(14)19(25)28-10-11-5-3-2-4-6-11/h2-6,12-15,17,26H,7-10H2,1H3/t12-,13+,14+,15?,17+,20-/m1/s1.
What are the key properties of 6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate?
6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate has a molecular weight of 515.30 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-benzyl 7-O-methyl (3aS,4S,7S,8aR,8bR)-8a-hydroxy-4-iodo-2-oxo-1,3a,4,5,5a,7,8,8b-octahydrofuro[3,2-e]indole-6,7-dicarboxylate is sourced from PubChem (CID 5461364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).