1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone

C20H22O8 — CID 7514105

IUPAC1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1O
InChIInChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-12-6-7-13(15(23)9-12)14(22)8-11-4-2-1-3-5-11/h1-7,9,16-21,23-26H,8,10H2/t16-,17+,18+,19-,20+/m0/s1
InChIKeyJSHQXLPAMKLQOA-MFKWGIFDSA-N
MW390.39 g/mol
LogP-0.00
Rot. Bonds6

About 1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone

1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone (PubChem CID 7514105) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone
PubChem CID7514105
Molecular FormulaC20H22O8
Molecular Weight390.39 g/mol
Exact Mass390.13
IUPAC Name1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1O
InChIInChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-12-6-7-13(15(23)9-12)14(22)8-11-4-2-1-3-5-11/h1-7,9,16-21,23-26H,8,10H2/t16-,17+,18+,19-,20+/m0/s1
InChIKeyJSHQXLPAMKLQOA-MFKWGIFDSA-N
XLogP-0.00
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 5-0.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 4001266
3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 157364076
benzyl 2-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 177417595
1-(3-chlorophenyl)-3-[2-hydroxy-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propane-1,3-dione
CID 52918131
2-benzyl-6-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 163025484
propyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54084062
butyl 2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 54392356
(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
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
(E)-3-(4-hydroxyphenyl)-1-[2-hydroxy-4-[(3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 24721139
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(Z)-3-hydroxy-1-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 71590683

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone?
The IUPAC name of 1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone (CID 7514105) is 1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone.
What is the SMILES notation for 1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone?
The canonical SMILES for 1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone is O=C(Cc1ccccc1)c1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1O.
What is the InChIKey of 1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone?
The InChIKey is JSHQXLPAMKLQOA-MFKWGIFDSA-N. The full InChI is InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-12-6-7-13(15(23)9-12)14(22)8-11-4-2-1-3-5-11/h1-7,9,16-21,23-26H,8,10H2/t16-,17+,18+,19-,20+/m0/s1.
What are the key properties of 1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone?
1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone has a molecular weight of 390.39 g/mol, XLogP of -0.00, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-phenylethanone is sourced from PubChem (CID 7514105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).