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

C16H20O8 — CID 131837489

IUPAC6-(2-benzyl-3-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=CC(COC1OC(C(=O)O)C(O)C(O)C1O)Cc1ccccc1
InChIInChI=1S/C16H20O8/c17-7-10(6-9-4-2-1-3-5-9)8-23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-5,7,10-14,16,18-20H,6,8H2,(H,21,22)
InChIKeyGSFWDAXCUBJKMY-UHFFFAOYSA-N
MW340.33 g/mol
LogP-1.05
Rot. Bonds7

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

6-(2-benzyl-3-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 131837489) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is 6-(2-benzyl-3-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-(2-benzyl-3-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID131837489
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name6-(2-benzyl-3-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=CC(COC1OC(C(=O)O)C(O)C(O)C1O)Cc1ccccc1
InChIInChI=1S/C16H20O8/c17-7-10(6-9-4-2-1-3-5-9)8-23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-5,7,10-14,16,18-20H,6,8H2,(H,21,22)
InChIKeyGSFWDAXCUBJKMY-UHFFFAOYSA-N
XLogP-1.05
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2-benzyl-3-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-(2-benzyl-3-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 131837489) is 6-(2-benzyl-3-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-(2-benzyl-3-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-(2-benzyl-3-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is O=CC(COC1OC(C(=O)O)C(O)C(O)C1O)Cc1ccccc1.
What is the InChIKey of 6-(2-benzyl-3-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is GSFWDAXCUBJKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O8/c17-7-10(6-9-4-2-1-3-5-9)8-23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-5,7,10-14,16,18-20H,6,8H2,(H,21,22).
What are the key properties of 6-(2-benzyl-3-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-(2-benzyl-3-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 340.33 g/mol, XLogP of -1.05, 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-oxopropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 131837489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).