(3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate

C21H24O10 — CID 23380344

IUPAC(3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(C(=O)c2ccccc2)C1OC(C)=O
InChIInChI=1S/C21H24O10/c1-11(22)27-10-16-19(28-12(2)23)17(18(26)15-8-6-5-7-9-15)20(29-13(3)24)21(31-16)30-14(4)25/h5-9,16-17,19-21H,10H2,1-4H3
InChIKeyQMHONYCEFMSRMA-UHFFFAOYSA-N
MW436.41 g/mol
LogP1.20
Rot. Bonds7

About (3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate

(3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate (PubChem CID 23380344) has the molecular formula C21H24O10 and a molecular weight of 436.41 g/mol. Its IUPAC name is (3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate
PubChem CID23380344
Molecular FormulaC21H24O10
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name(3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(C(=O)c2ccccc2)C1OC(C)=O
InChIInChI=1S/C21H24O10/c1-11(22)27-10-16-19(28-12(2)23)17(18(26)15-8-6-5-7-9-15)20(29-13(3)24)21(31-16)30-14(4)25/h5-9,16-17,19-21H,10H2,1-4H3
InChIKeyQMHONYCEFMSRMA-UHFFFAOYSA-N
XLogP1.20
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849

Frequently Asked Questions

What is the IUPAC name of (3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate?
The IUPAC name of (3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate (CID 23380344) is (3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(C(=O)c2ccccc2)C1OC(C)=O.
What is the InChIKey of (3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate?
The InChIKey is QMHONYCEFMSRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O10/c1-11(22)27-10-16-19(28-12(2)23)17(18(26)15-8-6-5-7-9-15)20(29-13(3)24)21(31-16)30-14(4)25/h5-9,16-17,19-21H,10H2,1-4H3.
What are the key properties of (3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate?
(3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate has a molecular weight of 436.41 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-triacetyloxy-4-benzoyloxan-2-yl)methyl acetate is sourced from PubChem (CID 23380344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).