(7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate

C12H14O5 — CID 135083221

IUPAC(7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate
SMILESCC(=O)OC1(OC(C)=O)CC2=C1CCCC2=O
InChIInChI=1S/C12H14O5/c1-7(13)16-12(17-8(2)14)6-9-10(12)4-3-5-11(9)15/h3-6H2,1-2H3
InChIKeyHATCEMKZEQEWTQ-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.26
Rot. Bonds2

About (7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate

(7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate (PubChem CID 135083221) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate.

Molecular Properties

Compound Name(7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate
PubChem CID135083221
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate
SMILESCC(=O)OC1(OC(C)=O)CC2=C1CCCC2=O
InChIInChI=1S/C12H14O5/c1-7(13)16-12(17-8(2)14)6-9-10(12)4-3-5-11(9)15/h3-6H2,1-2H3
InChIKeyHATCEMKZEQEWTQ-UHFFFAOYSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7,7-Dimethoxybicyclo[4.2.0]oct-1(6)-en-2-one
CID 12382250
(2-Oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate
CID 135081243
7,7-Diethoxybicyclo[4.2.0]oct-1(6)-en-2-one
CID 135083075
2,2-Dimethyl-5,6,7,8,9,10-hexahydro-[4H]-cycloocta-1,3-dioxin-4-one
CID 21477262

Frequently Asked Questions

What is the IUPAC name of (7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate?
The IUPAC name of (7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate (CID 135083221) is (7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate.
What is the SMILES notation for (7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate?
The canonical SMILES for (7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate is CC(=O)OC1(OC(C)=O)CC2=C1CCCC2=O.
What is the InChIKey of (7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate?
The InChIKey is HATCEMKZEQEWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7(13)16-12(17-8(2)14)6-9-10(12)4-3-5-11(9)15/h3-6H2,1-2H3.
What are the key properties of (7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate?
(7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate has a molecular weight of 238.24 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-acetyloxy-2-oxo-7-bicyclo[4.2.0]oct-1(6)-enyl) acetate is sourced from PubChem (CID 135083221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).