[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate

C8H12O7 — CID 143042006

IUPAC[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate
SMILESCC(=O)OC1C(O)C(=O)OC1C(O)CO
InChIInChI=1S/C8H12O7/c1-3(10)14-7-5(12)8(13)15-6(7)4(11)2-9/h4-7,9,11-12H,2H2,1H3
InChIKeyFRZYBXOUKQMDBZ-UHFFFAOYSA-N
MW220.18 g/mol
LogP-2.44
Rot. Bonds3

About [2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate

[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate (PubChem CID 143042006) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is [2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate
PubChem CID143042006
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate
SMILESCC(=O)OC1C(O)C(=O)OC1C(O)CO
InChIInChI=1S/C8H12O7/c1-3(10)14-7-5(12)8(13)15-6(7)4(11)2-9/h4-7,9,11-12H,2H2,1H3
InChIKeyFRZYBXOUKQMDBZ-UHFFFAOYSA-N
XLogP-2.44
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-2.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 1149778
(3R,5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 134256631
(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 118317188
(4S,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 24802183
(3R,4R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
CID 10103714
(3S,4R,5S)-5-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-one
CID 6572236
sodium;5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one;hydride
CID 156610568
(3aR,4R,7S,7aR)-4-[(1S)-1,2-dihydroxyethyl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 18647948
[(3aS,5S,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 124895572
(4S,5R)-3,4-dihydroxy-5-[(1S,2R)-1,2,3-trihydroxypropyl]oxolan-2-one
CID 45109767
(4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-one
CID 102256723
(4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-2-one
CID 11672713

Frequently Asked Questions

What is the IUPAC name of [2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate?
The IUPAC name of [2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate (CID 143042006) is [2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate.
What is the SMILES notation for [2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate?
The canonical SMILES for [2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate is CC(=O)OC1C(O)C(=O)OC1C(O)CO.
What is the InChIKey of [2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate?
The InChIKey is FRZYBXOUKQMDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7/c1-3(10)14-7-5(12)8(13)15-6(7)4(11)2-9/h4-7,9,11-12H,2H2,1H3.
What are the key properties of [2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate?
[2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate has a molecular weight of 220.18 g/mol, XLogP of -2.44, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,2-dihydroxyethyl)-4-hydroxy-5-oxooxolan-3-yl] acetate is sourced from PubChem (CID 143042006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).