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

C19H20O8 — CID 67090935

IUPAC2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILESO=C(O)c1cccc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1-c1ccccc1
InChIInChI=1S/C19H20O8/c20-9-13-15(21)16(22)17(23)19(27-13)26-12-8-4-7-11(18(24)25)14(12)10-5-2-1-3-6-10/h1-8,13,15-17,19-23H,9H2,(H,24,25)/t13-,15-,16+,17+,19?/m1/s1
InChIKeyQAWDBHYXGQUJIZ-XMAGUBBHSA-N
MW376.36 g/mol
LogP0.23
Rot. Bonds5

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

2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (PubChem CID 67090935) has the molecular formula C19H20O8 and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
PubChem CID67090935
Molecular FormulaC19H20O8
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
SMILESO=C(O)c1cccc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1-c1ccccc1
InChIInChI=1S/C19H20O8/c20-9-13-15(21)16(22)17(23)19(27-13)26-12-8-4-7-11(18(24)25)14(12)10-5-2-1-3-6-10/h1-8,13,15-17,19-23H,9H2,(H,24,25)/t13-,15-,16+,17+,19?/m1/s1
InChIKeyQAWDBHYXGQUJIZ-XMAGUBBHSA-N
XLogP0.23
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 50.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-(2-methyl-3-phenylphenoxy)oxane-3,4,5-triol
CID 68767837
1-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 93286315
2-[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
CID 10979933
1-[2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxyphenyl]-3-phenylpropan-1-one
CID 44571390
1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
CID 3262722
2-[[3-[2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]methoxy]acetic acid
CID 10574134
2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
CID 161416255
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-(2-methoxyphenoxy)oxane-3,4,5-triol
CID 742489
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarbothioamide
CID 54443882
2-[3-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]acetic acid
CID 19389574
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The IUPAC name of 2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid (CID 67090935) is 2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The canonical SMILES for 2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is O=C(O)c1cccc(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1-c1ccccc1.
What is the InChIKey of 2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
The InChIKey is QAWDBHYXGQUJIZ-XMAGUBBHSA-N. The full InChI is InChI=1S/C19H20O8/c20-9-13-15(21)16(22)17(23)19(27-13)26-12-8-4-7-11(18(24)25)14(12)10-5-2-1-3-6-10/h1-8,13,15-17,19-23H,9H2,(H,24,25)/t13-,15-,16+,17+,19?/m1/s1.
What are the key properties of 2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid?
2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid has a molecular weight of 376.36 g/mol, XLogP of 0.23, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 67090935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).