4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one

C5H6O3 — CID 130128455

IUPAC4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1OC(O)C2CC12
InChIInChI=1S/C5H6O3/c6-4-2-1-3(2)5(7)8-4/h2-4,6H,1H2
InChIKeyBALDLSYKROIMFA-UHFFFAOYSA-N
MW114.10 g/mol
LogP-0.50
Rot. Bonds

About 4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one

4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 130128455) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID130128455
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one
SMILESO=C1OC(O)C2CC12
InChIInChI=1S/C5H6O3/c6-4-2-1-3(2)5(7)8-4/h2-4,6H,1H2
InChIKeyBALDLSYKROIMFA-UHFFFAOYSA-N
XLogP-0.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,4S,5S)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-one
CID 15852575
(3R,3aR,5R,7aS)-3,5-dihydroxy-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one
CID 102096343
(1S,3S,6S,7R)-4-oxatricyclo[4.3.1.03,7]decan-5-one
CID 98385974
4-oxatricyclo[4.3.1.03,7]decane-2,5-dione
CID 130028254
(1S,2S,3S,6R,7S)-2-fluoro-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98093547
2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58734484
(1R)-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 129082399
(5S)-3,4,5,6-tetrahydroxyoxan-2-one
CID 135075644
(1R,3aS,5S,6aR)-5-hydroxy-1-(3-methoxypropyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 10242340
(3S,4S,5R,6R)-3,4,5,6,7-pentahydroxyoxepan-2-one
CID 175693945
2-methoxy-4-oxatricyclo[4.3.0.03,8]nonan-5-one
CID 89483849
(1R,3aR,9aS)-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-3-one
CID 126659535

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one (CID 130128455) is 4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one is O=C1OC(O)C2CC12.
What is the InChIKey of 4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is BALDLSYKROIMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c6-4-2-1-3(2)5(7)8-4/h2-4,6H,1H2.
What are the key properties of 4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one?
4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 114.10 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 4-hydroxy-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 130128455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).