3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid

C7H12O7 — CID 14094205

IUPAC3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid
SMILESCOC1C(O)C(O)OC(C(=O)O)C1O
InChIInChI=1S/C7H12O7/c1-13-4-2(8)5(6(10)11)14-7(12)3(4)9/h2-5,7-9,12H,1H3,(H,10,11)
InChIKeyLHIGJHOTZAXXCG-UHFFFAOYSA-N
MW208.17 g/mol
LogP-2.47
Rot. Bonds2

About 3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid

3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid (PubChem CID 14094205) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is 3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid
PubChem CID14094205
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Name3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid
SMILESCOC1C(O)C(O)OC(C(=O)O)C1O
InChIInChI=1S/C7H12O7/c1-13-4-2(8)5(6(10)11)14-7(12)3(4)9/h2-5,7-9,12H,1H3,(H,10,11)
InChIKeyLHIGJHOTZAXXCG-UHFFFAOYSA-N
XLogP-2.47
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-2.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid?
The IUPAC name of 3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid (CID 14094205) is 3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid?
The canonical SMILES for 3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid is COC1C(O)C(O)OC(C(=O)O)C1O.
What is the InChIKey of 3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid?
The InChIKey is LHIGJHOTZAXXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O7/c1-13-4-2(8)5(6(10)11)14-7(12)3(4)9/h2-5,7-9,12H,1H3,(H,10,11).
What are the key properties of 3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid?
3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid has a molecular weight of 208.17 g/mol, XLogP of -2.47, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trihydroxy-4-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 14094205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).