4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C11H20O7 — CID 20683787

IUPAC4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC1C(O)CC(C)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C11H20O7/c1-5-6(13)3-11(2,10(16)17)18-9(5)8(15)7(14)4-12/h5-9,12-15H,3-4H2,1-2H3,(H,16,17)
InChIKeyCHRMDNTVXWMZLG-UHFFFAOYSA-N
MW264.27 g/mol
LogP-1.67
Rot. Bonds4

About 4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 20683787) has the molecular formula C11H20O7 and a molecular weight of 264.27 g/mol. Its IUPAC name is 4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID20683787
Molecular FormulaC11H20O7
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC1C(O)CC(C)(C(=O)O)OC1C(O)C(O)CO
InChIInChI=1S/C11H20O7/c1-5-6(13)3-11(2,10(16)17)18-9(5)8(15)7(14)4-12/h5-9,12-15H,3-4H2,1-2H3,(H,16,17)
InChIKeyCHRMDNTVXWMZLG-UHFFFAOYSA-N
XLogP-1.67
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 5-1.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of 4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 20683787) is 4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for 4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for 4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC1C(O)CC(C)(C(=O)O)OC1C(O)C(O)CO.
What is the InChIKey of 4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is CHRMDNTVXWMZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O7/c1-5-6(13)3-11(2,10(16)17)18-9(5)8(15)7(14)4-12/h5-9,12-15H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 264.27 g/mol, XLogP of -1.67, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,5-dimethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 20683787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).