(4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate

C13H20O7 — CID 58326005

IUPAC(4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)CC(OC(C)=O)C1C
InChIInChI=1S/C13H20O7/c1-7-11(18-9(3)15)5-13(19-10(4)16)20-12(7)6-17-8(2)14/h7,11-13H,5-6H2,1-4H3
InChIKeyYJSNNABGIAJSHX-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.80
Rot. Bonds4

About (4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate

(4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate (PubChem CID 58326005) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is (4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate
PubChem CID58326005
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name(4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)CC(OC(C)=O)C1C
InChIInChI=1S/C13H20O7/c1-7-11(18-9(3)15)5-13(19-10(4)16)20-12(7)6-17-8(2)14/h7,11-13H,5-6H2,1-4H3
InChIKeyYJSNNABGIAJSHX-UHFFFAOYSA-N
XLogP0.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 121297431
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(2R,3R,5R)-3-acetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 14214681
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[6-acetyloxy-3-methyl-2-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 58326011
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
[(2S,3S,4R,6S)-4-acetyloxy-3-ethenyl-6-methoxyoxan-2-yl]methyl acetate
CID 146660242
[(3S,4R,6S)-3,4-diacetyloxy-5,6-dimethyloxan-2-yl]methyl acetate
CID 71155336
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723
[(2S,3R,4S,6R)-3,6-diacetyloxy-2-(chloromethyl)oxan-4-yl] acetate
CID 118225451

Frequently Asked Questions

What is the IUPAC name of (4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate?
The IUPAC name of (4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate (CID 58326005) is (4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate.
What is the SMILES notation for (4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate?
The canonical SMILES for (4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate is CC(=O)OCC1OC(OC(C)=O)CC(OC(C)=O)C1C.
What is the InChIKey of (4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate?
The InChIKey is YJSNNABGIAJSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O7/c1-7-11(18-9(3)15)5-13(19-10(4)16)20-12(7)6-17-8(2)14/h7,11-13H,5-6H2,1-4H3.
What are the key properties of (4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate?
(4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate has a molecular weight of 288.30 g/mol, XLogP of 0.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diacetyloxy-3-methyloxan-2-yl)methyl acetate is sourced from PubChem (CID 58326005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).