(3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate

C10H12O6 — CID 91318684

IUPAC(3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate
SMILESCOC1CC2(OC(C)=O)CC(OC2=O)C1=O
InChIInChI=1S/C10H12O6/c1-5(11)16-10-3-6(14-2)8(12)7(4-10)15-9(10)13/h6-7H,3-4H2,1-2H3
InChIKeyUYYGKOWKKFDEMW-UHFFFAOYSA-N
MW228.20 g/mol
LogP-0.41
Rot. Bonds2

About (3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate

(3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate (PubChem CID 91318684) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is (3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate.

Molecular Properties

Compound Name(3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate
PubChem CID91318684
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name(3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate
SMILESCOC1CC2(OC(C)=O)CC(OC2=O)C1=O
InChIInChI=1S/C10H12O6/c1-5(11)16-10-3-6(14-2)8(12)7(4-10)15-9(10)13/h6-7H,3-4H2,1-2H3
InChIKeyUYYGKOWKKFDEMW-UHFFFAOYSA-N
XLogP-0.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate?
The IUPAC name of (3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate (CID 91318684) is (3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate.
What is the SMILES notation for (3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate?
The canonical SMILES for (3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate is COC1CC2(OC(C)=O)CC(OC2=O)C1=O.
What is the InChIKey of (3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate?
The InChIKey is UYYGKOWKKFDEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O6/c1-5(11)16-10-3-6(14-2)8(12)7(4-10)15-9(10)13/h6-7H,3-4H2,1-2H3.
What are the key properties of (3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate?
(3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate has a molecular weight of 228.20 g/mol, XLogP of -0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4,7-dioxo-6-oxabicyclo[3.2.1]octan-1-yl) acetate is sourced from PubChem (CID 91318684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).