3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid

C16H22O7 — CID 131837525

IUPAC3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid
SMILESCC(COC1OC(C(=O)O)C(O)C(O)C1O)Cc1ccccc1
InChIInChI=1S/C16H22O7/c1-9(7-10-5-3-2-4-6-10)8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2-6,9,11-14,16-19H,7-8H2,1H3,(H,20,21)
InChIKeyWYWXPUAUOJCZCT-UHFFFAOYSA-N
MW326.35 g/mol
LogP-0.23
Rot. Bonds6

About 3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid

3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid (PubChem CID 131837525) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid
PubChem CID131837525
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid
SMILESCC(COC1OC(C(=O)O)C(O)C(O)C1O)Cc1ccccc1
InChIInChI=1S/C16H22O7/c1-9(7-10-5-3-2-4-6-10)8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2-6,9,11-14,16-19H,7-8H2,1H3,(H,20,21)
InChIKeyWYWXPUAUOJCZCT-UHFFFAOYSA-N
XLogP-0.23
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid (CID 131837525) is 3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid is CC(COC1OC(C(=O)O)C(O)C(O)C1O)Cc1ccccc1.
What is the InChIKey of 3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid?
The InChIKey is WYWXPUAUOJCZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-9(7-10-5-3-2-4-6-10)8-22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2-6,9,11-14,16-19H,7-8H2,1H3,(H,20,21).
What are the key properties of 3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of -0.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-(2-methyl-3-phenylpropoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 131837525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).