(1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one

C11H14O4 — CID 71730010

IUPAC(1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one
SMILESCC(=O)C1(C(C)=O)C[C@@H]2C(=O)O[C@]2(C)C1
InChIInChI=1S/C11H14O4/c1-6(12)11(7(2)13)4-8-9(14)15-10(8,3)5-11/h8H,4-5H2,1-3H3/t8-,10-/m1/s1
InChIKeyLKQRXGLYEMMJKY-PSASIEDQSA-N
MW210.23 g/mol
LogP0.88
Rot. Bonds2

About (1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one

(1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one (PubChem CID 71730010) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one
PubChem CID71730010
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one
SMILESCC(=O)C1(C(C)=O)C[C@@H]2C(=O)O[C@]2(C)C1
InChIInChI=1S/C11H14O4/c1-6(12)11(7(2)13)4-8-9(14)15-10(8,3)5-11/h8H,4-5H2,1-3H3/t8-,10-/m1/s1
InChIKeyLKQRXGLYEMMJKY-PSASIEDQSA-N
XLogP0.88
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one (CID 71730010) is (1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one is CC(=O)C1(C(C)=O)C[C@@H]2C(=O)O[C@]2(C)C1.
What is the InChIKey of (1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one?
The InChIKey is LKQRXGLYEMMJKY-PSASIEDQSA-N. The full InChI is InChI=1S/C11H14O4/c1-6(12)11(7(2)13)4-8-9(14)15-10(8,3)5-11/h8H,4-5H2,1-3H3/t8-,10-/m1/s1.
What are the key properties of (1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one?
(1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one has a molecular weight of 210.23 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3,3-diacetyl-5-methyl-6-oxabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 71730010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).