3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid

C21H20O8 — CID 131839035

IUPAC3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid
SMILESO=C(/C=C/c1ccccc1)c1cccc(OC2OC(C(=O)O)C(O)C(O)C2O)c1
InChIInChI=1S/C21H20O8/c22-15(10-9-12-5-2-1-3-6-12)13-7-4-8-14(11-13)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h1-11,16-19,21,23-25H,(H,26,27)/b10-9+
InChIKeyTWTQVIQWCKRMHD-MDZDMXLPSA-N
MW400.38 g/mol
LogP0.85
Rot. Bonds6

About 3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid

3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid (PubChem CID 131839035) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid
PubChem CID131839035
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Name3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid
SMILESO=C(/C=C/c1ccccc1)c1cccc(OC2OC(C(=O)O)C(O)C(O)C2O)c1
InChIInChI=1S/C21H20O8/c22-15(10-9-12-5-2-1-3-6-12)13-7-4-8-14(11-13)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h1-11,16-19,21,23-25H,(H,26,27)/b10-9+
InChIKeyTWTQVIQWCKRMHD-MDZDMXLPSA-N
XLogP0.85
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
CID 26470476
6-anthracen-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 72551848
sodium (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-naphthalen-2-yloxyoxane-2-carboxylic acid
CID 130476793
1-(3-phenoxyphenyl)-3-phenylprop-2-en-1-one
CID 67385176
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-pyren-2-yloxyoxane-2-carboxylic acid
CID 87686038
(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 23144947
(2S,3S,4R,5R,6S)-6-[4-[2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 52914900
6-(6-bromonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 3625613
(E)-3-phenyl-1-[3-(trifluoromethoxy)phenyl]prop-2-en-1-one
CID 146008205
6-(3,5-dihydroxyphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163173750
(2S,3S,4S,5R,6S)-6-[3-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71749356
(3S,4S,6S)-6-[5-[(E)-2-carboxyethenyl]-2-hydroxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162913181

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid (CID 131839035) is 3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid is O=C(/C=C/c1ccccc1)c1cccc(OC2OC(C(=O)O)C(O)C(O)C2O)c1.
What is the InChIKey of 3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is TWTQVIQWCKRMHD-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H20O8/c22-15(10-9-12-5-2-1-3-6-12)13-7-4-8-14(11-13)28-21-18(25)16(23)17(24)19(29-21)20(26)27/h1-11,16-19,21,23-25H,(H,26,27)/b10-9+.
What are the key properties of 3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid?
3,4,5-trihydroxy-6-[3-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 400.38 g/mol, XLogP of 0.85, 6 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-[(E)-3-phenylprop-2-enoyl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 131839035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).