(1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

C7H8O3 — CID 10057579

IUPAC(1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC1=C[C@H](O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m0/s1
InChIKeyWCZPXJJNPSYRIV-JSKYLQRQSA-N
MW140.14 g/mol
LogP-0.36
Rot. Bonds

About (1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 10057579) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID10057579
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC1=C[C@H](O)[C@@H]2O[C@@H]2C1=O
InChIInChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m0/s1
InChIKeyWCZPXJJNPSYRIV-JSKYLQRQSA-N
XLogP-0.36
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 5-0.36
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 (1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 10057579) is (1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC1=C[C@H](O)[C@@H]2O[C@@H]2C1=O.
What is the InChIKey of (1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is WCZPXJJNPSYRIV-JSKYLQRQSA-N. The full InChI is InChI=1S/C7H8O3/c1-3-2-4(8)6-7(10-6)5(3)9/h2,4,6-8H,1H3/t4-,6-,7+/m0/s1.
What are the key properties of (1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 140.14 g/mol, XLogP of -0.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S)-5-hydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 10057579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).