(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

C21H22O7 — CID 23144947

IUPAC(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C21H22O7/c22-12-17-18(24)19(25)20(26)21(28-17)27-15-9-7-14(8-10-15)16(23)11-6-13-4-2-1-3-5-13/h1-11,17-22,24-26H,12H2/b11-6+
InChIKeyOWEQIVOUCFSICJ-IZZDOVSWSA-N
MW386.40 g/mol
LogP0.76
Rot. Bonds6

About (E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one

(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one (PubChem CID 23144947) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is (E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
PubChem CID23144947
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C21H22O7/c22-12-17-18(24)19(25)20(26)21(28-17)27-15-9-7-14(8-10-15)16(23)11-6-13-4-2-1-3-5-13/h1-11,17-22,24-26H,12H2/b11-6+
InChIKeyOWEQIVOUCFSICJ-IZZDOVSWSA-N
XLogP0.76
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.76
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

(E)-1-(4-bromophenyl)-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one;ethanol
CID 139077109
N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(E)-3-phenylprop-2-enoyl]phenoxy]oxan-3-yl]acetamide
CID 124771193
(E)-3-[4-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 174028280
phenyl-[4-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 102410375
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
(E)-1-[2-hydroxy-4-[(2S,3R,4R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 42607522
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 163071768
[(2R,3S,4S,5R,6S)-6-(4-acetylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate
CID 118729333
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 162993473

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one (CID 23144947) is (E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one is O=C(/C=C/c1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of (E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one?
The InChIKey is OWEQIVOUCFSICJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H22O7/c22-12-17-18(24)19(25)20(26)21(28-17)27-15-9-7-14(8-10-15)16(23)11-6-13-4-2-1-3-5-13/h1-11,17-22,24-26H,12H2/b11-6+.
What are the key properties of (E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one?
(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one has a molecular weight of 386.40 g/mol, XLogP of 0.76, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 23144947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).