[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate

C15H22O9 — CID 550322

IUPAC[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C15H22O9/c1-8(16)20-6-12-5-13(22-10(3)18)15(23-11(4)19)14(24-12)7-21-9(2)17/h12-15H,5-7H2,1-4H3
InChIKeyBWUOHRDTHUBKLA-UHFFFAOYSA-N
MW346.33 g/mol
LogP0.13
Rot. Bonds6

About [4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate

[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate (PubChem CID 550322) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is [4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
PubChem CID550322
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)O1
InChIInChI=1S/C15H22O9/c1-8(16)20-6-12-5-13(22-10(3)18)15(23-11(4)19)14(24-12)7-21-9(2)17/h12-15H,5-7H2,1-4H3
InChIKeyBWUOHRDTHUBKLA-UHFFFAOYSA-N
XLogP0.13
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051
[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate
CID 170261667
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methyloxan-2-yl]methyl acetate
CID 134202816
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903120
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[(2R,3R,4R,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 14078932
[(2S,4S,5R,6S)-4,5-diacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 57268816
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 11012146
[(2S,5S)-4,5-diacetyloxyoxolan-2-yl]methyl acetate
CID 144683652
(3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate
CID 177338031
[(2R,3S,4R,6S)-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]ethyl]oxan-2-yl]methyl acetate
CID 10674923

Frequently Asked Questions

What is the IUPAC name of [4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate?
The IUPAC name of [4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate (CID 550322) is [4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate is CC(=O)OCC1CC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)O1.
What is the InChIKey of [4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate?
The InChIKey is BWUOHRDTHUBKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O9/c1-8(16)20-6-12-5-13(22-10(3)18)15(23-11(4)19)14(24-12)7-21-9(2)17/h12-15H,5-7H2,1-4H3.
What are the key properties of [4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate?
[4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate has a molecular weight of 346.33 g/mol, XLogP of 0.13, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 550322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).