1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate

C9H14O9 — CID 122644406

IUPAC1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate
SMILESO=COCC(O)(COC=O)C(=O)OC(CO)CO
InChIInChI=1S/C9H14O9/c10-1-7(2-11)18-8(14)9(15,3-16-5-12)4-17-6-13/h5-7,10-11,15H,1-4H2
InChIKeyPWFHHQSTAZRPFO-UHFFFAOYSA-N
MW266.20 g/mol
LogP-3.04
Rot. Bonds10

About 1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate

1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate (PubChem CID 122644406) has the molecular formula C9H14O9 and a molecular weight of 266.20 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate
PubChem CID122644406
Molecular FormulaC9H14O9
Molecular Weight266.20 g/mol
Exact Mass266.06
IUPAC Name1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate
SMILESO=COCC(O)(COC=O)C(=O)OC(CO)CO
InChIInChI=1S/C9H14O9/c10-1-7(2-11)18-8(14)9(15,3-16-5-12)4-17-6-13/h5-7,10-11,15H,1-4H2
InChIKeyPWFHHQSTAZRPFO-UHFFFAOYSA-N
XLogP-3.04
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 5-3.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate 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

2-(2-hydroxyethoxy)ethyl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate
CID 126492957
2-(formyloxymethyl)-2-hydroxybutanedioic acid;molecular iodine;triiodide;hydroiodide
CID 160697021
1,3-dihydroxypropan-2-yl but-2-enoate
CID 151832550
[2-(aminomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] formate
CID 143890264
[(2R)-1-acetyloxy-3-hydroxypropan-2-yl] 2,2-dimethylpropanoate
CID 102240504
ethyl (2S)-2-formyl-3-formyloxy-2-methylpropanoate
CID 10419963
[(2S)-1-hydroxy-4,4-dimethylpentan-2-yl] carbamate
CID 87120669
[(2S)-1-hydroxypent-4-en-2-yl] carbamate
CID 175099114
1,3-dihydroxypropan-2-yl cyclopropanecarboxylate
CID 66970387
1,3-dihydroxypropan-2-yl 2,3-dimethylbutanoate
CID 88594722
2,3-bis[2,2-bis(hydroxymethyl)butanoyloxy]butanedioic acid
CID 166709256
(1-hydroxy-3-nitrosopropan-2-yl) prop-2-enoate
CID 147089407

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate (CID 122644406) is 1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate is O=COCC(O)(COC=O)C(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate?
The InChIKey is PWFHHQSTAZRPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O9/c10-1-7(2-11)18-8(14)9(15,3-16-5-12)4-17-6-13/h5-7,10-11,15H,1-4H2.
What are the key properties of 1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate?
1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate has a molecular weight of 266.20 g/mol, XLogP of -3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 3-formyloxy-2-(formyloxymethyl)-2-hydroxypropanoate is sourced from PubChem (CID 122644406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).