2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone

C20H22O9 — CID 162660670

IUPAC2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
SMILESO=C(Cc1ccccc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIInChI=1S/C20H22O9/c21-8-13-16(25)18(27)19(28)20(29-13)15-12(24)7-11(23)14(17(15)26)10(22)6-9-4-2-1-3-5-9/h1-5,7,13,16,18-21,23-28H,6,8H2/t13-,16-,18+,19-,20+/m1/s1
InChIKeyPOHWCUAWNHCLSF-NLMIBYRWSA-N
MW406.39 g/mol
LogP-0.26
Rot. Bonds5

About 2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone

2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone (PubChem CID 162660670) has the molecular formula C20H22O9 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
PubChem CID162660670
Molecular FormulaC20H22O9
Molecular Weight406.39 g/mol
Exact Mass406.13
IUPAC Name2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone
SMILESO=C(Cc1ccccc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O
InChIInChI=1S/C20H22O9/c21-8-13-16(25)18(27)19(28)20(29-13)15-12(24)7-11(23)14(17(15)26)10(22)6-9-4-2-1-3-5-9/h1-5,7,13,16,18-21,23-28H,6,8H2/t13-,16-,18+,19-,20+/m1/s1
InChIKeyPOHWCUAWNHCLSF-NLMIBYRWSA-N
XLogP-0.26
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.39
LogP ≤ 5-0.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

1-phenyl-3-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propane-1,3-dione
CID 90657444
3-phenyl-1-[2,4,6-trihydroxy-3,5-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]propan-1-one
CID 75614564
(3-hydroxyphenyl)-[2,4,6-trihydroxy-3,5-bis[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
CID 162920074
2-(2,6-dihydroxy-4-phenylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5324504
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol
CID 152624756
1-[3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-2,4,6-trihydroxyphenyl]-3-(3,4-dihydroxyphenyl)propan-1-one
CID 163469369
3,4,5-trihydroxy-2,6-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 141216919
(2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155680759
3-[4-hydroxy-2,3-bis[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one
CID 175782244
(3-hydroxyphenyl)-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methanone
CID 11796566
3,5-dihydroxy-4-[3-(4-hydroxyphenyl)-3-oxopropanoyl]-2,6-bis[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenolate
CID 129320407
1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone
CID 7514105

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone?
The IUPAC name of 2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone (CID 162660670) is 2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone.
What is the SMILES notation for 2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone?
The canonical SMILES for 2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone is O=C(Cc1ccccc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O.
What is the InChIKey of 2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone?
The InChIKey is POHWCUAWNHCLSF-NLMIBYRWSA-N. The full InChI is InChI=1S/C20H22O9/c21-8-13-16(25)18(27)19(28)20(29-13)15-12(24)7-11(23)14(17(15)26)10(22)6-9-4-2-1-3-5-9/h1-5,7,13,16,18-21,23-28H,6,8H2/t13-,16-,18+,19-,20+/m1/s1.
What are the key properties of 2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone?
2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone has a molecular weight of 406.39 g/mol, XLogP of -0.26, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[2,4,6-trihydroxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethanone is sourced from PubChem (CID 162660670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).