3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid

C16H20O7 — CID 131837563

IUPAC3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid
SMILESCC(/C=C/c1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C16H20O7/c1-9(7-8-10-5-3-2-4-6-10)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2-9,11-14,16-19H,1H3,(H,20,21)/b8-7+
InChIKeyYSWBKMYUFZGFFT-BQYQJAHWSA-N
MW324.33 g/mol
LogP-0.00
Rot. Bonds5

About 3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 131837563) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid
PubChem CID131837563
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid
SMILESCC(/C=C/c1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C16H20O7/c1-9(7-8-10-5-3-2-4-6-10)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2-9,11-14,16-19H,1H3,(H,20,21)/b8-7+
InChIKeyYSWBKMYUFZGFFT-BQYQJAHWSA-N
XLogP-0.00
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3,4,5-trihydroxy-6-(2-oxo-1-phenylpropoxy)oxane-2-carboxylic acid
CID 171114881
6-[carboxy(phenyl)methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 171115072
6-(2,4-dimethylpentan-3-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162993704
3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid
CID 163005394
(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid
CID 131839035
6-[(Z)-2-carboxy-3-phenylprop-2-enoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 131837512
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid (CID 131837563) is 3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid is CC(/C=C/c1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is YSWBKMYUFZGFFT-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H20O7/c1-9(7-8-10-5-3-2-4-6-10)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h2-9,11-14,16-19H,1H3,(H,20,21)/b8-7+.
What are the key properties of 3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 324.33 g/mol, XLogP of -0.00, 5 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-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 131837563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).