(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate

C15H22O9 — CID 59779917

IUPAC(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate
SMILESCC(=O)OCC(C)(COC(C)=O)C(=O)OCC1(C)COC(=O)OC1
InChIInChI=1S/C15H22O9/c1-10(16)20-8-15(4,9-21-11(2)17)12(18)22-5-14(3)6-23-13(19)24-7-14/h5-9H2,1-4H3
InChIKeyGXQNNEXKARDDHT-UHFFFAOYSA-N
MW346.33 g/mol
LogP0.84
Rot. Bonds7

About (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate

(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate (PubChem CID 59779917) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate
PubChem CID59779917
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate
SMILESCC(=O)OCC(C)(COC(C)=O)C(=O)OCC1(C)COC(=O)OC1
InChIInChI=1S/C15H22O9/c1-10(16)20-8-15(4,9-21-11(2)17)12(18)22-5-14(3)6-23-13(19)24-7-14/h5-9H2,1-4H3
InChIKeyGXQNNEXKARDDHT-UHFFFAOYSA-N
XLogP0.84
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 50.84
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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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate (CID 59779917) is (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate is CC(=O)OCC(C)(COC(C)=O)C(=O)OCC1(C)COC(=O)OC1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate?
The InChIKey is GXQNNEXKARDDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O9/c1-10(16)20-8-15(4,9-21-11(2)17)12(18)22-5-14(3)6-23-13(19)24-7-14/h5-9H2,1-4H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate?
(5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate has a molecular weight of 346.33 g/mol, XLogP of 0.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxan-5-yl)methyl 3-acetyloxy-2-(acetyloxymethyl)-2-methylpropanoate is sourced from PubChem (CID 59779917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).