(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione

C7H8O3 — CID 98524070

IUPAC(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
SMILESC[C@]12C[C@]1(C)C(=O)OC2=O
InChIInChI=1S/C7H8O3/c1-6-3-7(6,2)5(9)10-4(6)8/h3H2,1-2H3/t6-,7-/m1/s1
InChIKeyBMUKYPDUFGPXEL-RNFRBKRXSA-N
MW140.14 g/mol
LogP0.49
Rot. Bonds

About (1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione

(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 98524070) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is (1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
PubChem CID98524070
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
SMILESC[C@]12C[C@]1(C)C(=O)OC2=O
InChIInChI=1S/C7H8O3/c1-6-3-7(6,2)5(9)10-4(6)8/h3H2,1-2H3/t6-,7-/m1/s1
InChIKeyBMUKYPDUFGPXEL-RNFRBKRXSA-N
XLogP0.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione (CID 98524070) is (1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione is C[C@]12C[C@]1(C)C(=O)OC2=O.
What is the InChIKey of (1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is BMUKYPDUFGPXEL-RNFRBKRXSA-N. The full InChI is InChI=1S/C7H8O3/c1-6-3-7(6,2)5(9)10-4(6)8/h3H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of (1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione?
(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 140.14 g/mol, XLogP of 0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 98524070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).