methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate

C24H32INO7 — CID 10886316

IUPACmethyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
SMILESCOC(=O)N1C(O)C[C@@H]2[C@H]3CC(=O)O[C@H]3[C@H](I)[C@@H](CCCCOCc3ccc(OC)cc3)[C@H]21
InChIInChI=1S/C24H32INO7/c1-30-15-8-6-14(7-9-15)13-32-10-4-3-5-16-21(25)23-18(12-20(28)33-23)17-11-19(27)26(22(16)17)24(29)31-2/h6-9,16-19,21-23,27H,3-5,10-13H2,1-2H3/t16-,17-,18-,19?,21-,22-,23-/m1/s1
InChIKeyKNYPMNNDQXHXSE-PLPWEANPSA-N
MW573.42 g/mol
LogP3.52
Rot. Bonds8

About methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate

methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate (PubChem CID 10886316) has the molecular formula C24H32INO7 and a molecular weight of 573.42 g/mol. Its IUPAC name is methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
PubChem CID10886316
Molecular FormulaC24H32INO7
Molecular Weight573.42 g/mol
Exact Mass573.12
IUPAC Namemethyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
SMILESCOC(=O)N1C(O)C[C@@H]2[C@H]3CC(=O)O[C@H]3[C@H](I)[C@@H](CCCCOCc3ccc(OC)cc3)[C@H]21
InChIInChI=1S/C24H32INO7/c1-30-15-8-6-14(7-9-15)13-32-10-4-3-5-16-21(25)23-18(12-20(28)33-23)17-11-19(27)26(22(16)17)24(29)31-2/h6-9,16-19,21-23,27H,3-5,10-13H2,1-2H3/t16-,17-,18-,19?,21-,22-,23-/m1/s1
InChIKeyKNYPMNNDQXHXSE-PLPWEANPSA-N
XLogP3.52
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

2-[(3aR,4S,7R,7aR)-2-hydroxy-1-methoxycarbonyl-7-[4-[(4-methoxyphenyl)methoxy]butyl]-2,3,3a,4,7,7a-hexahydroindol-4-yl]acetic acid
CID 134872702
methyl (1S,3aS,4R,5R,5aR,8aR,8bS)-7-methoxy-5-[4-[(4-methoxyphenyl)methoxy]butyl]-1-methyl-2-oxo-4-prop-2-enyl-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate
CID 11071334

Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?
The IUPAC name of methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate (CID 10886316) is methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate.
What is the SMILES notation for methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?
The canonical SMILES for methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate is COC(=O)N1C(O)C[C@@H]2[C@H]3CC(=O)O[C@H]3[C@H](I)[C@@H](CCCCOCc3ccc(OC)cc3)[C@H]21.
What is the InChIKey of methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?
The InChIKey is KNYPMNNDQXHXSE-PLPWEANPSA-N. The full InChI is InChI=1S/C24H32INO7/c1-30-15-8-6-14(7-9-15)13-32-10-4-3-5-16-21(25)23-18(12-20(28)33-23)17-11-19(27)26(22(16)17)24(29)31-2/h6-9,16-19,21-23,27H,3-5,10-13H2,1-2H3/t16-,17-,18-,19?,21-,22-,23-/m1/s1.
What are the key properties of methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate?
methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate has a molecular weight of 573.42 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,5S,5aS,8aR,8bR)-7-hydroxy-4-iodo-5-[4-[(4-methoxyphenyl)methoxy]butyl]-2-oxo-3a,4,5,5a,7,8,8a,8b-octahydro-1H-furo[3,2-e]indole-6-carboxylate is sourced from PubChem (CID 10886316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).