(3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one

C6H6O3 — CID 11423593

IUPAC(3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one
SMILESO=C1C=C[C@@H](O)[C@@]12CO2
InChIInChI=1S/C6H6O3/c7-4-1-2-5(8)6(4)3-9-6/h1-2,4,7H,3H2/t4-,6+/m1/s1
InChIKeyQHFXAJZBKBPJEZ-XINAWCOVSA-N
MW126.11 g/mol
LogP-0.74
Rot. Bonds

About (3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one

(3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one (PubChem CID 11423593) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is (3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one.

Molecular Properties

Compound Name(3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one
PubChem CID11423593
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Name(3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one
SMILESO=C1C=C[C@@H](O)[C@@]12CO2
InChIInChI=1S/C6H6O3/c7-4-1-2-5(8)6(4)3-9-6/h1-2,4,7H,3H2/t4-,6+/m1/s1
InChIKeyQHFXAJZBKBPJEZ-XINAWCOVSA-N
XLogP-0.74
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one?
The IUPAC name of (3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one (CID 11423593) is (3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one.
What is the SMILES notation for (3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one?
The canonical SMILES for (3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one is O=C1C=C[C@@H](O)[C@@]12CO2.
What is the InChIKey of (3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one?
The InChIKey is QHFXAJZBKBPJEZ-XINAWCOVSA-N. The full InChI is InChI=1S/C6H6O3/c7-4-1-2-5(8)6(4)3-9-6/h1-2,4,7H,3H2/t4-,6+/m1/s1.
What are the key properties of (3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one?
(3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one has a molecular weight of 126.11 g/mol, XLogP of -0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-7-hydroxy-1-oxaspiro[2.4]hept-5-en-4-one is sourced from PubChem (CID 11423593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).