2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one

C8H10O3 — CID 130036381

IUPAC2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC1=CC2OC2C(C)(O)C1=O
InChIInChI=1S/C8H10O3/c1-4-3-5-7(11-5)8(2,10)6(4)9/h3,5,7,10H,1-2H3
InChIKeyMPGDVPPWJJRDKG-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.03
Rot. Bonds

About 2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one

2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 130036381) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
PubChem CID130036381
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC1=CC2OC2C(C)(O)C1=O
InChIInChI=1S/C8H10O3/c1-4-3-5-7(11-5)8(2,10)6(4)9/h3,5,7,10H,1-2H3
InChIKeyMPGDVPPWJJRDKG-UHFFFAOYSA-N
XLogP0.03
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.03
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

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CID 141103619
(5R,6S)-5,6-dihydroxy-2,6-dimethylcyclohex-2-ene-1,4-dione
CID 131004983
(1S,2S,3R,7S,8S,10S)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 98405885
(1S,2S,3R,7R,8R,10R)-3,10-dihydroxy-3,5,8,10-tetramethyltricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
CID 16753193
(3R,4R,5R)-3,4,5-trihydroxy-3-methyloxan-2-one
CID 22887091
2-hydroxy-4-methyl-2H-furan-5-one
CID 5279300
(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 164675930
(3aR,6S,7aR)-2,6,7a-trimethyl-4,5,6,7-tetrahydro-3aH-inden-1-one
CID 11041286
[(1R,2R,4R,5R,7R,9Z,11R)-4-hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo[9.3.0.05,7]tetradec-9-en-2-yl] 2-methylpropanoate
CID 44566960
4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 162851576
(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 139586018

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of 2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one (CID 130036381) is 2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for 2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for 2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one is CC1=CC2OC2C(C)(O)C1=O.
What is the InChIKey of 2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is MPGDVPPWJJRDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-4-3-5-7(11-5)8(2,10)6(4)9/h3,5,7,10H,1-2H3.
What are the key properties of 2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one?
2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one has a molecular weight of 154.16 g/mol, XLogP of 0.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2,4-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 130036381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).