6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid

C10H14O10 — CID 131836236

IUPAC6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOC(=O)C(C(=O)O)C1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C10H14O10/c1-19-10(18)2(8(14)15)6-4(12)3(11)5(13)7(20-6)9(16)17/h2-7,11-13H,1H3,(H,14,15)(H,16,17)
InChIKeyDTEAEEFAYLEFES-UHFFFAOYSA-N
MW294.21 g/mol
LogP-3.21
Rot. Bonds4

About 6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131836236) has the molecular formula C10H14O10 and a molecular weight of 294.21 g/mol. Its IUPAC name is 6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131836236
Molecular FormulaC10H14O10
Molecular Weight294.21 g/mol
Exact Mass294.06
IUPAC Name6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCOC(=O)C(C(=O)O)C1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C10H14O10/c1-19-10(18)2(8(14)15)6-4(12)3(11)5(13)7(20-6)9(16)17/h2-7,11-13H,1H3,(H,14,15)(H,16,17)
InChIKeyDTEAEEFAYLEFES-UHFFFAOYSA-N
XLogP-3.21
TPSA170.82 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 5-3.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131836236) is 6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid is COC(=O)C(C(=O)O)C1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is DTEAEEFAYLEFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O10/c1-19-10(18)2(8(14)15)6-4(12)3(11)5(13)7(20-6)9(16)17/h2-7,11-13H,1H3,(H,14,15)(H,16,17).
What are the key properties of 6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 294.21 g/mol, XLogP of -3.21, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-carboxy-2-methoxy-2-oxoethyl)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131836236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).