[4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate

C10H14O7 — CID 73102989

IUPAC[4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(O)(COC(C)=O)C(=O)O1
InChIInChI=1S/C10H14O7/c1-6(11)15-4-8-3-10(14,9(13)17-8)5-16-7(2)12/h8,14H,3-5H2,1-2H3
InChIKeyWFJGGOLXRWXNDV-UHFFFAOYSA-N
MW246.21 g/mol
LogP-0.84
Rot. Bonds4

About [4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate

[4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate (PubChem CID 73102989) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is [4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate
PubChem CID73102989
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name[4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate
SMILESCC(=O)OCC1CC(O)(COC(C)=O)C(=O)O1
InChIInChI=1S/C10H14O7/c1-6(11)15-4-8-3-10(14,9(13)17-8)5-16-7(2)12/h8,14H,3-5H2,1-2H3
InChIKeyWFJGGOLXRWXNDV-UHFFFAOYSA-N
XLogP-0.84
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate?
The IUPAC name of [4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate (CID 73102989) is [4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate.
What is the SMILES notation for [4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate?
The canonical SMILES for [4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate is CC(=O)OCC1CC(O)(COC(C)=O)C(=O)O1.
What is the InChIKey of [4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate?
The InChIKey is WFJGGOLXRWXNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O7/c1-6(11)15-4-8-3-10(14,9(13)17-8)5-16-7(2)12/h8,14H,3-5H2,1-2H3.
What are the key properties of [4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate?
[4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate has a molecular weight of 246.21 g/mol, XLogP of -0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetyloxymethyl)-4-hydroxy-5-oxooxolan-2-yl]methyl acetate is sourced from PubChem (CID 73102989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).