3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate

C9H12O10 — CID 20599336

IUPAC3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate
SMILESO=C(CC(=O)OCOC(=O)CC(=O)OCO)OCO
InChIInChI=1S/C9H12O10/c10-3-16-6(12)1-8(14)18-5-19-9(15)2-7(13)17-4-11/h10-11H,1-5H2
InChIKeyTUUXNPPICUOMMN-UHFFFAOYSA-N
MW280.19 g/mol
LogP-2.20
Rot. Bonds8

About 3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate

3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate (PubChem CID 20599336) has the molecular formula C9H12O10 and a molecular weight of 280.19 g/mol. Its IUPAC name is 3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate.

Molecular Properties

Compound Name3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate
PubChem CID20599336
Molecular FormulaC9H12O10
Molecular Weight280.19 g/mol
Exact Mass280.04
IUPAC Name3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate
SMILESO=C(CC(=O)OCOC(=O)CC(=O)OCO)OCO
InChIInChI=1S/C9H12O10/c10-3-16-6(12)1-8(14)18-5-19-9(15)2-7(13)17-4-11/h10-11H,1-5H2
InChIKeyTUUXNPPICUOMMN-UHFFFAOYSA-N
XLogP-2.20
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 5-2.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate?
The IUPAC name of 3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate (CID 20599336) is 3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate.
What is the SMILES notation for 3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate?
The canonical SMILES for 3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate is O=C(CC(=O)OCOC(=O)CC(=O)OCO)OCO.
What is the InChIKey of 3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate?
The InChIKey is TUUXNPPICUOMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O10/c10-3-16-6(12)1-8(14)18-5-19-9(15)2-7(13)17-4-11/h10-11H,1-5H2.
What are the key properties of 3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate?
3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate has a molecular weight of 280.19 g/mol, XLogP of -2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[[3-(hydroxymethoxy)-3-oxopropanoyl]oxymethyl] 1-O-(hydroxymethyl) propanedioate is sourced from PubChem (CID 20599336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).