3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid

C16H22O7 — CID 163005394

IUPAC3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid
SMILESCCCC(OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C16H22O7/c1-2-6-10(9-7-4-3-5-8-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3-5,7-8,10-14,16-19H,2,6H2,1H3,(H,20,21)
InChIKeyUPCHHGRWVUISAQ-UHFFFAOYSA-N
MW326.35 g/mol
LogP0.44
Rot. Bonds6

About 3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid

3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid (PubChem CID 163005394) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid
PubChem CID163005394
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid
SMILESCCCC(OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C16H22O7/c1-2-6-10(9-7-4-3-5-8-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3-5,7-8,10-14,16-19H,2,6H2,1H3,(H,20,21)
InChIKeyUPCHHGRWVUISAQ-UHFFFAOYSA-N
XLogP0.44
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 ≤ 50.44
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
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294
3,4,5-trihydroxy-6-[(E)-4-phenylbut-3-en-2-yl]oxyoxane-2-carboxylic acid
CID 131837563
(3R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 133124983
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenoxy]oxane-2-carboxylic acid
CID 154699558
6-(2,4-dimethylpentan-3-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162993704
(3R,6S)-3,4,5-trihydroxy-6-[(2S)-2-propyloctanoyl]oxyoxane-2-carboxylic acid
CID 139024666
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-octadecoxyoxane-2-carboxylic acid
CID 71014042
(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163580431
(2S,3S,4S,5S,6S)-6-decoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11175712

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid (CID 163005394) is 3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid is CCCC(OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1.
What is the InChIKey of 3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid?
The InChIKey is UPCHHGRWVUISAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-2-6-10(9-7-4-3-5-8-9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h3-5,7-8,10-14,16-19H,2,6H2,1H3,(H,20,21).
What are the key properties of 3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-(1-phenylbutoxy)oxane-2-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 0.44, 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-(1-phenylbutoxy)oxane-2-carboxylic acid is sourced from PubChem (CID 163005394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).