(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate

C7H12O7 — CID 87642974

IUPAC(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate
SMILESCC(=O)OC(C)(OC(C)=O)C(O)(O)O
InChIInChI=1S/C7H12O7/c1-4(8)13-6(3,7(10,11)12)14-5(2)9/h10-12H,1-3H3
InChIKeyXCROYLAHEXFOHS-UHFFFAOYSA-N
MW208.17 g/mol
LogP-1.54
Rot. Bonds3

About (2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate

(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate (PubChem CID 87642974) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is (2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate
PubChem CID87642974
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Name(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate
SMILESCC(=O)OC(C)(OC(C)=O)C(O)(O)O
InChIInChI=1S/C7H12O7/c1-4(8)13-6(3,7(10,11)12)14-5(2)9/h10-12H,1-3H3
InChIKeyXCROYLAHEXFOHS-UHFFFAOYSA-N
XLogP-1.54
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl acetate
CID 159704758
sodium tert-butyl acetate
CID 22391906
tert-butyl acetate;iron
CID 174907269
[1,1,1-trihydroxy-2-methyl-3,3,3-tris(sulfanyl)propan-2-yl] acetate
CID 141193584
azane;2,3,4-trimethylpentan-3-yl acetate
CID 87190054
1,1,2,2,2-pentaacetyloxyethyl acetate
CID 71773968
1,2-dihydroxypropan-2-yl acetate
CID 19969270
2-(2-acetyloxypropan-2-yloxy)propan-2-yl acetate
CID 142775471
1,1-diaminoethyl acetate
CID 87732493
[(E)-2-methylpent-3-en-2-yl] acetate
CID 177097453
lithium 2-methanidylpropan-2-yl acetate
CID 18448727
(4-bromo-2-methylbut-3-en-2-yl) acetate
CID 173442263

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate?
The IUPAC name of (2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate (CID 87642974) is (2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate.
What is the SMILES notation for (2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate?
The canonical SMILES for (2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate is CC(=O)OC(C)(OC(C)=O)C(O)(O)O.
What is the InChIKey of (2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate?
The InChIKey is XCROYLAHEXFOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O7/c1-4(8)13-6(3,7(10,11)12)14-5(2)9/h10-12H,1-3H3.
What are the key properties of (2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate?
(2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate has a molecular weight of 208.17 g/mol, XLogP of -1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-1,1,1-trihydroxypropan-2-yl) acetate is sourced from PubChem (CID 87642974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).