2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one

C21H22F2O7 — CID 156695091

IUPAC2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
SMILESO=C(c1ccccc1)C(F)(F)Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H22F2O7/c22-21(23,19(28)13-4-2-1-3-5-13)10-12-6-8-14(9-7-12)29-20-18(27)17(26)16(25)15(11-24)30-20/h1-9,15-18,20,24-27H,10-11H2/t15-,16-,17+,18-,20-/m1/s1
InChIKeyUVKDXAJATKFKCV-BFMVXSJESA-N
MW424.40 g/mol
LogP0.93
Rot. Bonds7

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

2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one (PubChem CID 156695091) has the molecular formula C21H22F2O7 and a molecular weight of 424.40 g/mol. Its IUPAC name is 2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one.

Molecular Properties

Compound Name2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
PubChem CID156695091
Molecular FormulaC21H22F2O7
Molecular Weight424.40 g/mol
Exact Mass424.13
IUPAC Name2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
SMILESO=C(c1ccccc1)C(F)(F)Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C21H22F2O7/c22-21(23,19(28)13-4-2-1-3-5-13)10-12-6-8-14(9-7-12)29-20-18(27)17(26)16(25)15(11-24)30-20/h1-9,15-18,20,24-27H,10-11H2/t15-,16-,17+,18-,20-/m1/s1
InChIKeyUVKDXAJATKFKCV-BFMVXSJESA-N
XLogP0.93
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one with MolForge

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Related Compounds

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
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
(2R,3S,4S)-2-(hydroxymethyl)-5-phenoxyoxolane-3,4-diol
CID 70003357
3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(3S,5S,6S)-2-(hydroxymethyl)-6-[4-(trifluoromethyl)phenoxy]oxane-3,4,5-triol
CID 118603267
(E)-3-phenyl-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CID 23144947
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] benzoate
CID 90897756
N-(2-phenylethyl)-4-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzamide
CID 68562240
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one?
The IUPAC name of 2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one (CID 156695091) is 2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one.
What is the SMILES notation for 2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one?
The canonical SMILES for 2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one is O=C(c1ccccc1)C(F)(F)Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of 2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one?
The InChIKey is UVKDXAJATKFKCV-BFMVXSJESA-N. The full InChI is InChI=1S/C21H22F2O7/c22-21(23,19(28)13-4-2-1-3-5-13)10-12-6-8-14(9-7-12)29-20-18(27)17(26)16(25)15(11-24)30-20/h1-9,15-18,20,24-27H,10-11H2/t15-,16-,17+,18-,20-/m1/s1.
What are the key properties of 2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one?
2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one has a molecular weight of 424.40 g/mol, XLogP of 0.93, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-phenyl-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one is sourced from PubChem (CID 156695091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).