1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate

C11H16O8 — CID 56992507

IUPAC1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(CC(=O)OC(C)=O)(OC)C(=O)OC
InChIInChI=1S/C11H16O8/c1-7(12)19-9(14)6-11(18-4,10(15)17-3)5-8(13)16-2/h5-6H2,1-4H3
InChIKeyDTSXDXKHEOBYOC-UHFFFAOYSA-N
MW276.24 g/mol
LogP-0.41
Rot. Bonds6

About 1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate

1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate (PubChem CID 56992507) has the molecular formula C11H16O8 and a molecular weight of 276.24 g/mol. Its IUPAC name is 1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate
PubChem CID56992507
Molecular FormulaC11H16O8
Molecular Weight276.24 g/mol
Exact Mass276.08
IUPAC Name1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(CC(=O)OC(C)=O)(OC)C(=O)OC
InChIInChI=1S/C11H16O8/c1-7(12)19-9(14)6-11(18-4,10(15)17-3)5-8(13)16-2/h5-6H2,1-4H3
InChIKeyDTSXDXKHEOBYOC-UHFFFAOYSA-N
XLogP-0.41
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate (CID 56992507) is 1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate is COC(=O)CC(CC(=O)OC(C)=O)(OC)C(=O)OC.
What is the InChIKey of 1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate?
The InChIKey is DTSXDXKHEOBYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O8/c1-7(12)19-9(14)6-11(18-4,10(15)17-3)5-8(13)16-2/h5-6H2,1-4H3.
What are the key properties of 1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate?
1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate has a molecular weight of 276.24 g/mol, XLogP of -0.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-acetyl 2-O,3-O-dimethyl 2-methoxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 56992507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).