(4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate

C9H12O5 — CID 176987108

IUPAC(4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate
SMILESCOC1OC(COC(C)=O)C2C(=O)C12
InChIInChI=1S/C9H12O5/c1-4(10)13-3-5-6-7(8(6)11)9(12-2)14-5/h5-7,9H,3H2,1-2H3
InChIKeyXLQOZXOGENFCPY-UHFFFAOYSA-N
MW200.19 g/mol
LogP-0.26
Rot. Bonds3

About (4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate

(4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate (PubChem CID 176987108) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate.

Molecular Properties

Compound Name(4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate
PubChem CID176987108
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate
SMILESCOC1OC(COC(C)=O)C2C(=O)C12
InChIInChI=1S/C9H12O5/c1-4(10)13-3-5-6-7(8(6)11)9(12-2)14-5/h5-7,9H,3H2,1-2H3
InChIKeyXLQOZXOGENFCPY-UHFFFAOYSA-N
XLogP-0.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 71771975
[(3R,4S,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 70864054
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 2795017
[(3R,4S,5R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050229
[(3R)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 45050578
[(2R,3R,4S,5S,6S)-5-acetyloxy-3,4,6-trimethoxyoxan-2-yl]methyl acetate
CID 22214452
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
[(2R,3R,4S,5S,6R)-4-acetyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 102086986
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate?
The IUPAC name of (4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate (CID 176987108) is (4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate.
What is the SMILES notation for (4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate?
The canonical SMILES for (4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate is COC1OC(COC(C)=O)C2C(=O)C12.
What is the InChIKey of (4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate?
The InChIKey is XLQOZXOGENFCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-4(10)13-3-5-6-7(8(6)11)9(12-2)14-5/h5-7,9H,3H2,1-2H3.
What are the key properties of (4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate?
(4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate has a molecular weight of 200.19 g/mol, XLogP of -0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate is sourced from PubChem (CID 176987108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).