4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one

C8H12O3 — CID 550975

IUPAC4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)C(=O)C2OC2(C)C1O
InChIInChI=1S/C8H12O3/c1-7(2)4(9)5-8(3,11-5)6(7)10/h5-6,10H,1-3H3
InChIKeyFWQMUNLLJKRJMM-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.11
Rot. Bonds

About 4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one

4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 550975) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID550975
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESCC1(C)C(=O)C2OC2(C)C1O
InChIInChI=1S/C8H12O3/c1-7(2)4(9)5-8(3,11-5)6(7)10/h5-6,10H,1-3H3
InChIKeyFWQMUNLLJKRJMM-UHFFFAOYSA-N
XLogP0.11
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.11
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 4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one (CID 550975) is 4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one is CC1(C)C(=O)C2OC2(C)C1O.
What is the InChIKey of 4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is FWQMUNLLJKRJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-7(2)4(9)5-8(3,11-5)6(7)10/h5-6,10H,1-3H3.
What are the key properties of 4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one?
4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 156.18 g/mol, XLogP of 0.11, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3,3,5-trimethyl-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 550975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).