(5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate

C11H14O6 — CID 14951859

IUPAC(5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate
SMILESCC(=O)OC1CC2(C)COC(=O)C1(C(C)=O)O2
InChIInChI=1S/C11H14O6/c1-6(12)11-8(16-7(2)13)4-10(3,17-11)5-15-9(11)14/h8H,4-5H2,1-3H3
InChIKeyPRJPWUDGDNUMNS-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.02
Rot. Bonds2

About (5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate

(5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate (PubChem CID 14951859) has the molecular formula C11H14O6 and a molecular weight of 242.23 g/mol. Its IUPAC name is (5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate.

Molecular Properties

Compound Name(5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate
PubChem CID14951859
Molecular FormulaC11H14O6
Molecular Weight242.23 g/mol
Exact Mass242.08
IUPAC Name(5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate
SMILESCC(=O)OC1CC2(C)COC(=O)C1(C(C)=O)O2
InChIInChI=1S/C11H14O6/c1-6(12)11-8(16-7(2)13)4-10(3,17-11)5-15-9(11)14/h8H,4-5H2,1-3H3
InChIKeyPRJPWUDGDNUMNS-UHFFFAOYSA-N
XLogP-0.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4S,5R)-5-acetyloxy-2-[(1R)-1-methoxyethyl]-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023815
1-O-ethyl 7-O-methyl (1R,5R,7S)-5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 11097665
1-O-ethyl 7-O-methyl 5-methyl-2-oxo-6,8-dioxabicyclo[3.2.1]octane-1,7-dicarboxylate
CID 73819407
Methyl 5-acetyloxy-2-(1-methoxyethyl)-4,5-dimethyl-6-oxooxane-2-carboxylate
CID 163023814
(1S,3S,4S,6S,8R)-4-methoxy-6,8-dimethyl-2,7-dioxatricyclo[4.2.1.03,8]nonan-9-one
CID 10631809
Ethyl 3-oxo-1-oxaspiro[4.5]decane-2-carboxylate
CID 11401878
(1S,5R)-1-(ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 59562672
1-(Ethoxymethyl)-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 68730658
(1S*,5S*)-1-ethoxymethyl-8-oxabicyclo[3.2.1]octane-2,4-dione
CID 68730659
Ethyl 5-ethyl-5-methyl-3-oxooxolane-2-carboxylate
CID 102513433
dimethyl (1R)-2-oxabicyclo[3.2.0]heptane-3,7-dicarboxylate
CID 126707145
tert-butyl (4R,5S)-4-methyl-3-oxo-5-propan-2-yloxolane-2-carboxylate
CID 156750169

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate?
The IUPAC name of (5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate (CID 14951859) is (5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate.
What is the SMILES notation for (5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate?
The canonical SMILES for (5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate is CC(=O)OC1CC2(C)COC(=O)C1(C(C)=O)O2.
What is the InChIKey of (5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate?
The InChIKey is PRJPWUDGDNUMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O6/c1-6(12)11-8(16-7(2)13)4-10(3,17-11)5-15-9(11)14/h8H,4-5H2,1-3H3.
What are the key properties of (5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate?
(5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate has a molecular weight of 242.23 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-1-methyl-4-oxo-3,8-dioxabicyclo[3.2.1]octan-6-yl) acetate is sourced from PubChem (CID 14951859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).