methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

C13H17IO6 — CID 134889469

IUPACmethyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1C([C@H](O)[C@@H](O)CI)C=C[C@@H]2COC(=O)[C@H]21
InChIInChI=1S/C13H17IO6/c1-19-12(17)10-7(11(16)8(15)4-14)3-2-6-5-20-13(18)9(6)10/h2-3,6-11,15-16H,4-5H2,1H3/t6-,7?,8+,9-,10+,11+/m1/s1
InChIKeyUDFHWILSYHKZRU-YQXGXZSCSA-N
MW396.18 g/mol
LogP-0.09
Rot. Bonds4

About methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate

methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (PubChem CID 134889469) has the molecular formula C13H17IO6 and a molecular weight of 396.18 g/mol. Its IUPAC name is methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
PubChem CID134889469
Molecular FormulaC13H17IO6
Molecular Weight396.18 g/mol
Exact Mass396.01
IUPAC Namemethyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
SMILESCOC(=O)[C@H]1C([C@H](O)[C@@H](O)CI)C=C[C@@H]2COC(=O)[C@H]21
InChIInChI=1S/C13H17IO6/c1-19-12(17)10-7(11(16)8(15)4-14)3-2-6-5-20-13(18)9(6)10/h2-3,6-11,15-16H,4-5H2,1H3/t6-,7?,8+,9-,10+,11+/m1/s1
InChIKeyUDFHWILSYHKZRU-YQXGXZSCSA-N
XLogP-0.09
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The IUPAC name of methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate (CID 134889469) is methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate.
What is the SMILES notation for methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The canonical SMILES for methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is COC(=O)[C@H]1C([C@H](O)[C@@H](O)CI)C=C[C@@H]2COC(=O)[C@H]21.
What is the InChIKey of methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
The InChIKey is UDFHWILSYHKZRU-YQXGXZSCSA-N. The full InChI is InChI=1S/C13H17IO6/c1-19-12(17)10-7(11(16)8(15)4-14)3-2-6-5-20-13(18)9(6)10/h2-3,6-11,15-16H,4-5H2,1H3/t6-,7?,8+,9-,10+,11+/m1/s1.
What are the key properties of methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate?
methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate has a molecular weight of 396.18 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,7aS)-5-[(1S,2R)-1,2-dihydroxy-3-iodopropyl]-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate is sourced from PubChem (CID 134889469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).