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

C13H11ClO4 — CID 127032951

IUPAC(5S,7R,8R,9S)-9-chloro-8-hydroxy-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]2Cl
InChIInChI=1S/C13H11ClO4/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
InChIKeyUIGZKCGIKQGGDZ-FVCCEPFGSA-N
MW266.68 g/mol
LogP1.54
Rot. Bonds1

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

(5S,7R,8R,9S)-9-chloro-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one (PubChem CID 127032951) has the molecular formula C13H11ClO4 and a molecular weight of 266.68 g/mol. Its IUPAC name is (5S,7R,8R,9S)-9-chloro-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one.

Molecular Properties

Compound Name(5S,7R,8R,9S)-9-chloro-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one
PubChem CID127032951
Molecular FormulaC13H11ClO4
Molecular Weight266.68 g/mol
Exact Mass266.03
IUPAC Name(5S,7R,8R,9S)-9-chloro-8-hydroxy-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]2Cl
InChIInChI=1S/C13H11ClO4/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
InChIKeyUIGZKCGIKQGGDZ-FVCCEPFGSA-N
XLogP1.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,7R,8R,9S)-9-chloro-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one?
The IUPAC name of (5S,7R,8R,9S)-9-chloro-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one (CID 127032951) is (5S,7R,8R,9S)-9-chloro-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one.
What is the SMILES notation for (5S,7R,8R,9S)-9-chloro-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one?
The canonical SMILES for (5S,7R,8R,9S)-9-chloro-8-hydroxy-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]2Cl.
What is the InChIKey of (5S,7R,8R,9S)-9-chloro-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one?
The InChIKey is UIGZKCGIKQGGDZ-FVCCEPFGSA-N. The full InChI is InChI=1S/C13H11ClO4/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 (5S,7R,8R,9S)-9-chloro-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one?
(5S,7R,8R,9S)-9-chloro-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one has a molecular weight of 266.68 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R,8R,9S)-9-chloro-8-hydroxy-7-phenyl-1,6-dioxaspiro[4.4]non-3-en-2-one is sourced from PubChem (CID 127032951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).