1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one

C20H22O6 — CID 44571390

IUPAC1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22O6/c21-12-17-18(23)19(24)20(26-17)25-16-9-5-4-8-14(16)15(22)11-10-13-6-2-1-3-7-13/h1-9,17-21,23-24H,10-12H2/t17-,18-,19-,20-/m1/s1
InChIKeyZTNCCJMTVBEUQZ-UAFMIMERSA-N
MW358.39 g/mol
LogP1.32
Rot. Bonds7

About 1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one

1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one (PubChem CID 44571390) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is 1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one
PubChem CID44571390
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one
SMILESO=C(CCc1ccccc1)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H22O6/c21-12-17-18(23)19(24)20(26-17)25-16-9-5-4-8-14(16)15(22)11-10-13-6-2-1-3-7-13/h1-9,17-21,23-24H,10-12H2/t17-,18-,19-,20-/m1/s1
InChIKeyZTNCCJMTVBEUQZ-UAFMIMERSA-N
XLogP1.32
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 91598575
2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 67090935
5-fluoro-N-(2-phenylethyl)-2-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 68561872
3-(4-hydroxyphenyl)-1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 162999931
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioamide
CID 54443882
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
[3,4,5-trihydroxy-6-[2-[2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]acetyl]phenoxy]oxan-2-yl]methyl benzoate
CID 162984493
3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 10813318
[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 14311133

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one?
The IUPAC name of 1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one (CID 44571390) is 1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one is O=C(CCc1ccccc1)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one?
The InChIKey is ZTNCCJMTVBEUQZ-UAFMIMERSA-N. The full InChI is InChI=1S/C20H22O6/c21-12-17-18(23)19(24)20(26-17)25-16-9-5-4-8-14(16)15(22)11-10-13-6-2-1-3-7-13/h1-9,17-21,23-24H,10-12H2/t17-,18-,19-,20-/m1/s1.
What are the key properties of 1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one?
1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one has a molecular weight of 358.39 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one is sourced from PubChem (CID 44571390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).