(4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate

C8H10O5 — CID 21397298

IUPAC(4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate
SMILESCC(=O)OC1OC(C)C(=O)C2OC12
InChIInChI=1S/C8H10O5/c1-3-5(10)6-7(13-6)8(11-3)12-4(2)9/h3,6-8H,1-2H3
InChIKeyHUBNORDNGQUGNN-UHFFFAOYSA-N
MW186.16 g/mol
LogP-0.37
Rot. Bonds1

About (4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate

(4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate (PubChem CID 21397298) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is (4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate.

Molecular Properties

Compound Name(4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate
PubChem CID21397298
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name(4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate
SMILESCC(=O)OC1OC(C)C(=O)C2OC12
InChIInChI=1S/C8H10O5/c1-3-5(10)6-7(13-6)8(11-3)12-4(2)9/h3,6-8H,1-2H3
InChIKeyHUBNORDNGQUGNN-UHFFFAOYSA-N
XLogP-0.37
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,4R,6R)-2-(3-methylbutoxy)-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl 2,2-dimethylpropanoate
CID 53304975
(1R,2S,5R)-2-methoxy-6,8-dioxabicyclo[3.2.1]octan-4-one
CID 11332608
Methyl 2,3-anhydro-6-deoxyhexopyranosid-4-ulose
CID 326399
methyl 6-deoxy-2,3-di-O-methyl-alpha-d-xylo-hexopyranosid-4-ulose
CID 13122557
6-Bromo-2-methoxy-4-methyl-3,7-dioxabicyclo[4.1.0]heptan-5-one
CID 12894073
[(1R,4S,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate
CID 170851046
[(1R,4R,5R)-2-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] acetate
CID 170851047
3,6-Dimethoxy-2-methyloxan-4-one
CID 323885
Methyl 3-methoxy-2-[3,4,5-trimethoxy-6-(methoxymethyl)oxan-2-yl]oxypropanoate
CID 560522
[(2S,5S,6S)-5-(2,2-dimethylpropanoyloxy)-6-methoxy-4-oxooxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10497624
3,8,9-Trioxatricyclo[4.2.1.02,4]nonan-5-one
CID 18534288
(3S,4R,5S)-5-(1,3-dioxan-2-yl)-1,3,4,5-tetramethoxypentan-2-one
CID 49836884

Frequently Asked Questions

What is the IUPAC name of (4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
The IUPAC name of (4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate (CID 21397298) is (4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate.
What is the SMILES notation for (4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
The canonical SMILES for (4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate is CC(=O)OC1OC(C)C(=O)C2OC12.
What is the InChIKey of (4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
The InChIKey is HUBNORDNGQUGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-3-5(10)6-7(13-6)8(11-3)12-4(2)9/h3,6-8H,1-2H3.
What are the key properties of (4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate?
(4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate has a molecular weight of 186.16 g/mol, XLogP of -0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-5-oxo-3,7-dioxabicyclo[4.1.0]heptan-2-yl) acetate is sourced from PubChem (CID 21397298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).