3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid

C22H24O7 — CID 131839127

IUPAC3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid
SMILESC=C(CCc1ccccc1OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C22H24O7/c1-13(14-7-3-2-4-8-14)11-12-15-9-5-6-10-16(15)28-22-19(25)17(23)18(24)20(29-22)21(26)27/h2-10,17-20,22-25H,1,11-12H2,(H,26,27)
InChIKeyZAXFIZFEAVDKCA-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.60
Rot. Bonds7

About 3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid (PubChem CID 131839127) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid
PubChem CID131839127
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid
SMILESC=C(CCc1ccccc1OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1
InChIInChI=1S/C22H24O7/c1-13(14-7-3-2-4-8-14)11-12-15-9-5-6-10-16(15)28-22-19(25)17(23)18(24)20(29-22)21(26)27/h2-10,17-20,22-25H,1,11-12H2,(H,26,27)
InChIKeyZAXFIZFEAVDKCA-UHFFFAOYSA-N
XLogP1.60
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(2-phenylphenoxy)oxane-2-carboxylic acid
CID 121230888
6-(2-carboxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 15768273
3,4,5-trihydroxy-6-(2-iodophenoxy)oxane-2-carboxylic acid
CID 162942033
(2S,3S,4S,5R,6R)-6-(2-aminophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 18650744
(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
(2S,3S,4S,5R,6S)-6-[2-(dichloroamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 87206984
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[(2-hydroxyacetyl)amino]phenoxy]oxane-2-carboxylic acid
CID 156960852
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 124916397
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(2-nitrophenoxy)oxane-2-carboxylic acid
CID 22817847
(2S,3S,4S,5R,6S)-6-(2,3-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163027890
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid (CID 131839127) is 3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid is C=C(CCc1ccccc1OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1.
What is the InChIKey of 3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid?
The InChIKey is ZAXFIZFEAVDKCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O7/c1-13(14-7-3-2-4-8-14)11-12-15-9-5-6-10-16(15)28-22-19(25)17(23)18(24)20(29-22)21(26)27/h2-10,17-20,22-25H,1,11-12H2,(H,26,27).
What are the key properties of 3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of 1.60, 7 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-[2-(3-phenylbut-3-enyl)phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 131839127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).