6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

C17H22O8 — CID 131837545

IUPAC6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)C(COC1OC(C(=O)O)C(O)C(O)C1O)Cc1ccccc1
InChIInChI=1S/C17H22O8/c1-9(18)11(7-10-5-3-2-4-6-10)8-24-17-14(21)12(19)13(20)15(25-17)16(22)23/h2-6,11-15,17,19-21H,7-8H2,1H3,(H,22,23)
InChIKeyGRCAFHGZBFPKMX-UHFFFAOYSA-N
MW354.36 g/mol
LogP-0.66
Rot. Bonds7

About 6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131837545) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is 6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131837545
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCC(=O)C(COC1OC(C(=O)O)C(O)C(O)C1O)Cc1ccccc1
InChIInChI=1S/C17H22O8/c1-9(18)11(7-10-5-3-2-4-6-10)8-24-17-14(21)12(19)13(20)15(25-17)16(22)23/h2-6,11-15,17,19-21H,7-8H2,1H3,(H,22,23)
InChIKeyGRCAFHGZBFPKMX-UHFFFAOYSA-N
XLogP-0.66
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131837545) is 6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)C(COC1OC(C(=O)O)C(O)C(O)C1O)Cc1ccccc1.
What is the InChIKey of 6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GRCAFHGZBFPKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O8/c1-9(18)11(7-10-5-3-2-4-6-10)8-24-17-14(21)12(19)13(20)15(25-17)16(22)23/h2-6,11-15,17,19-21H,7-8H2,1H3,(H,22,23).
What are the key properties of 6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 354.36 g/mol, XLogP of -0.66, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-benzyl-3-oxobutoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131837545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).