(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one

C6H8O2 — CID 12628084

IUPAC(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESC[C@]12CCC(=O)[C@H]1O2
InChIInChI=1S/C6H8O2/c1-6-3-2-4(7)5(6)8-6/h5H,2-3H2,1H3/t5-,6+/m1/s1
InChIKeyNDTORNYEOXLIFZ-RITPCOANSA-N
MW112.13 g/mol
LogP0.51
Rot. Bonds

About (1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one

(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 12628084) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is (1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
PubChem CID12628084
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one
SMILESC[C@]12CCC(=O)[C@H]1O2
InChIInChI=1S/C6H8O2/c1-6-3-2-4(7)5(6)8-6/h5H,2-3H2,1H3/t5-,6+/m1/s1
InChIKeyNDTORNYEOXLIFZ-RITPCOANSA-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

(1S,3R,6R)-6-methyl-3-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 98079466
(1S,5R)-5-(2-methylpropyl)-6-oxabicyclo[3.1.0]hexan-2-one
CID 130844481
(1S,3R,6S)-6-methyl-3-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-one
CID 130765296
2,3,3-trimethylcyclopentan-1-one
CID 12842713
(1S,5S,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione
CID 102214036
(1R,5R,8R)-8-iodo-1,5-dimethyl-6-oxabicyclo[3.2.1]octane-2,7-dione
CID 15499588
(6,10,14-trimethyl-2,9-dioxo-3-propan-2-ylidene-15-oxabicyclo[12.1.0]pentadecan-6-yl) acetate
CID 162958584
trimethyl-[(6-methyl-7-oxabicyclo[4.1.0]hept-2-en-2-yl)oxy]silane
CID 12771787
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
(1R,5S)-5,6,6-trimethylbicyclo[3.1.1]heptan-2-one
CID 130754418
2,3,3,4,4-pentamethylcyclohexan-1-one
CID 130436364
6-methyl-5-propyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 10397190

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one (CID 12628084) is (1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one is C[C@]12CCC(=O)[C@H]1O2.
What is the InChIKey of (1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is NDTORNYEOXLIFZ-RITPCOANSA-N. The full InChI is InChI=1S/C6H8O2/c1-6-3-2-4(7)5(6)8-6/h5H,2-3H2,1H3/t5-,6+/m1/s1.
What are the key properties of (1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one?
(1S,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-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,5S)-5-methyl-6-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 12628084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).