2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid

C8H8O7 — CID 98118164

IUPAC2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid
SMILESCC(=O)O[C@]1(CC(=O)O)CC(=O)OC1=O
InChIInChI=1S/C8H8O7/c1-4(9)15-8(2-5(10)11)3-6(12)14-7(8)13/h2-3H2,1H3,(H,10,11)/t8-/m1/s1
InChIKeyNZWRMXCRZDAECH-MRVPVSSYSA-N
MW216.14 g/mol
LogP-0.76
Rot. Bonds3

About 2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid

2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid (PubChem CID 98118164) has the molecular formula C8H8O7 and a molecular weight of 216.14 g/mol. Its IUPAC name is 2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid
PubChem CID98118164
Molecular FormulaC8H8O7
Molecular Weight216.14 g/mol
Exact Mass216.03
IUPAC Name2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid
SMILESCC(=O)O[C@]1(CC(=O)O)CC(=O)OC1=O
InChIInChI=1S/C8H8O7/c1-4(9)15-8(2-5(10)11)3-6(12)14-7(8)13/h2-3H2,1H3,(H,10,11)/t8-/m1/s1
InChIKeyNZWRMXCRZDAECH-MRVPVSSYSA-N
XLogP-0.76
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.14
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid (CID 98118164) is 2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid is CC(=O)O[C@]1(CC(=O)O)CC(=O)OC1=O.
What is the InChIKey of 2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid?
The InChIKey is NZWRMXCRZDAECH-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H8O7/c1-4(9)15-8(2-5(10)11)3-6(12)14-7(8)13/h2-3H2,1H3,(H,10,11)/t8-/m1/s1.
What are the key properties of 2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid?
2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid has a molecular weight of 216.14 g/mol, XLogP of -0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-acetyloxy-2,5-dioxooxolan-3-yl]acetic acid is sourced from PubChem (CID 98118164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).