(1S)-7-oxabicyclo[4.1.0]heptan-2-one

C6H8O2 — CID 142166614

IUPAC(1S)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESO=C1CCCC2O[C@H]12
InChIInChI=1S/C6H8O2/c7-4-2-1-3-5-6(4)8-5/h5-6H,1-3H2/t5?,6-/m1/s1
InChIKeyQKOHEJBTNOEACF-PRJDIBJQSA-N
MW112.13 g/mol
LogP0.51
Rot. Bonds

About (1S)-7-oxabicyclo[4.1.0]heptan-2-one

(1S)-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 142166614) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is (1S)-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1S)-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID142166614
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name(1S)-7-oxabicyclo[4.1.0]heptan-2-one
SMILESO=C1CCCC2O[C@H]12
InChIInChI=1S/C6H8O2/c7-4-2-1-3-5-6(4)8-5/h5-6H,1-3H2/t5?,6-/m1/s1
InChIKeyQKOHEJBTNOEACF-PRJDIBJQSA-N
XLogP0.51
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

6,17-dioxatricyclo[12.2.1.05,7]heptadeca-1(16),14-dien-8-one
CID 166441720
cyclopentanone;6-oxabicyclo[3.1.0]hexan-2-one
CID 88508722
(1R,7R)-8-oxa-3-azabicyclo[5.1.0]octan-2-one
CID 101490827
7-oxabicyclo[4.1.0]heptane-2,3-dione
CID 19417833
(3aS,7aS)-3,3a,4,5,6,7a-hexahydro-1-benzofuran-2,7-dione
CID 131019876
2-prop-2-enylidene-7-oxabicyclo[4.1.0]heptane
CID 88599706
17-oxabicyclo[14.1.0]heptadecane-5,9-dione
CID 57045117
9-iodo-3,4,4a,6,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,5-dione
CID 10924773
(3aS,7aS)-3-methyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
CID 165351330
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453
(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 100937087
2-[(2S,6S)-6-hexyloxan-2-yl]cyclohexan-1-one
CID 102185075

Frequently Asked Questions

What is the IUPAC name of (1S)-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1S)-7-oxabicyclo[4.1.0]heptan-2-one (CID 142166614) is (1S)-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1S)-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1S)-7-oxabicyclo[4.1.0]heptan-2-one is O=C1CCCC2O[C@H]12.
What is the InChIKey of (1S)-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is QKOHEJBTNOEACF-PRJDIBJQSA-N. The full InChI is InChI=1S/C6H8O2/c7-4-2-1-3-5-6(4)8-5/h5-6H,1-3H2/t5?,6-/m1/s1.
What are the key properties of (1S)-7-oxabicyclo[4.1.0]heptan-2-one?
(1S)-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 112.13 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 142166614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).