5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one

C9H14O3 — CID 538263

IUPAC5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1(C)CC(=O)C2OC2(C)C1O
InChIInChI=1S/C9H14O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6-7,11H,4H2,1-3H3
InChIKeyLWCZGPHMQJSWCT-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.50
Rot. Bonds

About 5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one

5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 538263) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID538263
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCC1(C)CC(=O)C2OC2(C)C1O
InChIInChI=1S/C9H14O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6-7,11H,4H2,1-3H3
InChIKeyLWCZGPHMQJSWCT-UHFFFAOYSA-N
XLogP0.50
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.50
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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Related Compounds

Dihydroepiepoformin
CID 10419279
(+-)-Asarinol B
CID 46174002
5-Hydroxy-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 76373676
5-Methoxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 567112
(1S,2S,6S)-2-ethyl-2-hydroxy-7-oxabicyclo[4.1.0]heptan-3-one
CID 135019954
5-Methoxy-3,4,4,6-tetramethyl-7-oxa-bicyclo[4.1.0]heptan-2-one
CID 568217
(1S,2S,4S,5S,6S)-4-tert-butyl-4,5-dihydroxy-1-methylspiro[7-oxabicyclo[4.1.0]heptane-2,2'-oxirane]-3-one
CID 44137268
(3S,4S,5S)-1-tert-butyl-4,5-dihydroxy-4-methylspiro[7-oxabicyclo[4.1.0]heptane-3,2'-oxirane]-2-one
CID 44198448
5-Hydroxy-4-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 142846768
(1S,5R,6R)-5-hydroxy-6-methyl-7-oxabicyclo[4.1.0]heptan-3-one
CID 164781635
1,3-Ditert-butyl-3,5-dihydroxy-5-methyl-7-oxabicyclo[4.1.0]heptane-2,4-dione
CID 5254735
methyl (1R,4S,5S,6S)-4,5-dihydroxy-7-oxabicyclo[4.1.0]heptane-1-carboxylate
CID 12186093

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of 5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 538263) is 5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one is CC1(C)CC(=O)C2OC2(C)C1O.
What is the InChIKey of 5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is LWCZGPHMQJSWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-8(2)4-5(10)6-9(3,12-6)7(8)11/h6-7,11H,4H2,1-3H3.
What are the key properties of 5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one?
5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 170.21 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4,4,6-trimethyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 538263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).