(5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one

C13H11IO4 — CID 127032325

IUPAC(5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one
SMILESO=C1C=C[C@]2(O1)O[C@@H](c1ccccc1)[C@@H](O)[C@@H]2I
InChIInChI=1S/C13H11IO4/c14-12-10(16)11(8-4-2-1-3-5-8)18-13(12)7-6-9(15)17-13/h1-7,10-12,16H/t10-,11+,12+,13+/m1/s1
InChIKeyDIVMRBFEKPKSDT-VOAKCMCISA-N
MW358.13 g/mol
LogP1.73
Rot. Bonds1

About (5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one

(5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one (PubChem CID 127032325) has the molecular formula C13H11IO4 and a molecular weight of 358.13 g/mol. Its IUPAC name is (5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name(5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one
PubChem CID127032325
Molecular FormulaC13H11IO4
Molecular Weight358.13 g/mol
Exact Mass357.97
IUPAC Name(5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one
SMILESO=C1C=C[C@]2(O1)O[C@@H](c1ccccc1)[C@@H](O)[C@@H]2I
InChIInChI=1S/C13H11IO4/c14-12-10(16)11(8-4-2-1-3-5-8)18-13(12)7-6-9(15)17-13/h1-7,10-12,16H/t10-,11+,12+,13+/m1/s1
InChIKeyDIVMRBFEKPKSDT-VOAKCMCISA-N
XLogP1.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.13
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one 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 (5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one?
The IUPAC name of (5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one (CID 127032325) is (5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for (5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one?
The canonical SMILES for (5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one is O=C1C=C[C@]2(O1)O[C@@H](c1ccccc1)[C@@H](O)[C@@H]2I.
What is the InChIKey of (5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one?
The InChIKey is DIVMRBFEKPKSDT-VOAKCMCISA-N. The full InChI is InChI=1S/C13H11IO4/c14-12-10(16)11(8-4-2-1-3-5-8)18-13(12)7-6-9(15)17-13/h1-7,10-12,16H/t10-,11+,12+,13+/m1/s1.
What are the key properties of (5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one?
(5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one has a molecular weight of 358.13 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8R,9S)-8-hydroxy-9-iodo-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 127032325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).