[3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate

C20H24O12 — CID 14774604

IUPAC[3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2c(C)occc2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H24O12/c1-9-16(14(25)6-7-26-9)32-20-19(30-13(5)24)18(29-12(4)23)17(28-11(3)22)15(31-20)8-27-10(2)21/h6-7,15,17-20H,8H2,1-5H3
InChIKeyWDRJBSQMNJKJGH-UHFFFAOYSA-N
MW456.40 g/mol
LogP0.41
Rot. Bonds7

About [3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 14774604) has the molecular formula C20H24O12 and a molecular weight of 456.40 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate
PubChem CID14774604
Molecular FormulaC20H24O12
Molecular Weight456.40 g/mol
Exact Mass456.13
IUPAC Name[3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2c(C)occc2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C20H24O12/c1-9-16(14(25)6-7-26-9)32-20-19(30-13(5)24)18(29-12(4)23)17(28-11(3)22)15(31-20)8-27-10(2)21/h6-7,15,17-20H,8H2,1-5H3
InChIKeyWDRJBSQMNJKJGH-UHFFFAOYSA-N
XLogP0.41
TPSA153.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate (CID 14774604) is [3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2c(C)occc2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is WDRJBSQMNJKJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O12/c1-9-16(14(25)6-7-26-9)32-20-19(30-13(5)24)18(29-12(4)23)17(28-11(3)22)15(31-20)8-27-10(2)21/h6-7,15,17-20H,8H2,1-5H3.
What are the key properties of [3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 456.40 g/mol, XLogP of 0.41, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 14774604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).