(6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one

C7H9ClO3 — CID 53375971

IUPAC(6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one
SMILESO=C1O[C@H](CO)[C@@H](Cl)C12CC2
InChIInChI=1S/C7H9ClO3/c8-5-4(3-9)11-6(10)7(5)1-2-7/h4-5,9H,1-3H2/t4-,5-/m1/s1
InChIKeyRHCYRCIFDFHLBW-RFZPGFLSSA-N
MW176.60 g/mol
LogP0.29
Rot. Bonds1

About (6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one

(6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one (PubChem CID 53375971) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is (6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one.

Molecular Properties

Compound Name(6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one
PubChem CID53375971
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Name(6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one
SMILESO=C1O[C@H](CO)[C@@H](Cl)C12CC2
InChIInChI=1S/C7H9ClO3/c8-5-4(3-9)11-6(10)7(5)1-2-7/h4-5,9H,1-3H2/t4-,5-/m1/s1
InChIKeyRHCYRCIFDFHLBW-RFZPGFLSSA-N
XLogP0.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one?
The IUPAC name of (6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one (CID 53375971) is (6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one.
What is the SMILES notation for (6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one?
The canonical SMILES for (6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one is O=C1O[C@H](CO)[C@@H](Cl)C12CC2.
What is the InChIKey of (6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one?
The InChIKey is RHCYRCIFDFHLBW-RFZPGFLSSA-N. The full InChI is InChI=1S/C7H9ClO3/c8-5-4(3-9)11-6(10)7(5)1-2-7/h4-5,9H,1-3H2/t4-,5-/m1/s1.
What are the key properties of (6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one?
(6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one has a molecular weight of 176.60 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-chloro-6-(hydroxymethyl)-5-oxaspiro[2.4]heptan-4-one is sourced from PubChem (CID 53375971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).