7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate

C20H22INO7 — CID 5461376

IUPAC7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2[C@H](O)[C@@H](I)C[C@H]3N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22INO7/c1-27-18(25)14-9-20-12(7-16(23)29-20)17(24)13(21)8-15(20)22(14)19(26)28-10-11-5-3-2-4-6-11/h2-6,12-15,17,24H,7-10H2,1H3/t12-,13+,14+,15-,17+,20-/m1/s1
InChIKeySZNZRBGKDAGZHY-BFJHCFABSA-N
MW515.30 g/mol
LogP1.81
Rot. Bonds3

About 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate

7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate (PubChem CID 5461376) has the molecular formula C20H22INO7 and a molecular weight of 515.30 g/mol. Its IUPAC name is 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate.

Molecular Properties

Compound Name7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate
PubChem CID5461376
Molecular FormulaC20H22INO7
Molecular Weight515.30 g/mol
Exact Mass515.04
IUPAC Name7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2[C@H](O)[C@@H](I)C[C@H]3N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22INO7/c1-27-18(25)14-9-20-12(7-16(23)29-20)17(24)13(21)8-15(20)22(14)19(26)28-10-11-5-3-2-4-6-11/h2-6,12-15,17,24H,7-10H2,1H3/t12-,13+,14+,15-,17+,20-/m1/s1
InChIKeySZNZRBGKDAGZHY-BFJHCFABSA-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 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-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 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate?
The IUPAC name of 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate (CID 5461376) is 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate.
What is the SMILES notation for 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate?
The canonical SMILES for 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate is COC(=O)[C@@H]1C[C@@]23OC(=O)C[C@@H]2[C@H](O)[C@@H](I)C[C@H]3N1C(=O)OCc1ccccc1.
What is the InChIKey of 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate?
The InChIKey is SZNZRBGKDAGZHY-BFJHCFABSA-N. The full InChI is InChI=1S/C20H22INO7/c1-27-18(25)14-9-20-12(7-16(23)29-20)17(24)13(21)8-15(20)22(14)19(26)28-10-11-5-3-2-4-6-11/h2-6,12-15,17,24H,7-10H2,1H3/t12-,13+,14+,15-,17+,20-/m1/s1.
What are the key properties of 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate?
7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-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 7-O-benzyl 8-O-methyl (3aR,4S,5S,6aR,8S,9aR)-4-hydroxy-5-iodo-2-oxo-3,3a,4,5,6,6a,8,9-octahydrofuro[2,3-d]indole-7,8-dicarboxylate is sourced from PubChem (CID 5461376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).