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

C15H18O8 — CID 131831704

IUPAC3,4,5-trihydroxy-6-(3-phenylpropanoyloxy)oxane-2-carboxylic acid
SMILESO=C(CCc1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C15H18O8/c16-9(7-6-8-4-2-1-3-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h1-5,10-13,15,17-19H,6-7H2,(H,20,21)
InChIKeyUYTQAPPQYJTNSJ-UHFFFAOYSA-N
MW326.30 g/mol
LogP-0.95
Rot. Bonds5

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

3,4,5-trihydroxy-6-(3-phenylpropanoyloxy)oxane-2-carboxylic acid (PubChem CID 131831704) has the molecular formula C15H18O8 and a molecular weight of 326.30 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-(3-phenylpropanoyloxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-(3-phenylpropanoyloxy)oxane-2-carboxylic acid
PubChem CID131831704
Molecular FormulaC15H18O8
Molecular Weight326.30 g/mol
Exact Mass326.10
IUPAC Name3,4,5-trihydroxy-6-(3-phenylpropanoyloxy)oxane-2-carboxylic acid
SMILESO=C(CCc1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C15H18O8/c16-9(7-6-8-4-2-1-3-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h1-5,10-13,15,17-19H,6-7H2,(H,20,21)
InChIKeyUYTQAPPQYJTNSJ-UHFFFAOYSA-N
XLogP-0.95
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 5-0.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-(3-phenylpropanoyloxy)oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-(3-phenylpropanoyloxy)oxane-2-carboxylic acid (CID 131831704) is 3,4,5-trihydroxy-6-(3-phenylpropanoyloxy)oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-(3-phenylpropanoyloxy)oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-(3-phenylpropanoyloxy)oxane-2-carboxylic acid is O=C(CCc1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-(3-phenylpropanoyloxy)oxane-2-carboxylic acid?
The InChIKey is UYTQAPPQYJTNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O8/c16-9(7-6-8-4-2-1-3-5-8)22-15-12(19)10(17)11(18)13(23-15)14(20)21/h1-5,10-13,15,17-19H,6-7H2,(H,20,21).
What are the key properties of 3,4,5-trihydroxy-6-(3-phenylpropanoyloxy)oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-(3-phenylpropanoyloxy)oxane-2-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of -0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-(3-phenylpropanoyloxy)oxane-2-carboxylic acid is sourced from PubChem (CID 131831704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).