(2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C19H21ClO8 — CID 155680759

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2c(O)cc(O)c(Cc3ccc(Cl)cc3)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H21ClO8/c20-9-3-1-8(2-4-9)5-10-11(22)6-12(23)14(15(10)24)19-18(27)17(26)16(25)13(7-21)28-19/h1-4,6,13,16-19,21-27H,5,7H2/t13-,16-,17+,18-,19+/m1/s1
InChIKeyQZGDFARNEUDJMI-SFKBXODTSA-N
MW412.82 g/mol
LogP0.56
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 155680759) has the molecular formula C19H21ClO8 and a molecular weight of 412.82 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID155680759
Molecular FormulaC19H21ClO8
Molecular Weight412.82 g/mol
Exact Mass412.09
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2c(O)cc(O)c(Cc3ccc(Cl)cc3)c2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H21ClO8/c20-9-3-1-8(2-4-9)5-10-11(22)6-12(23)14(15(10)24)19-18(27)17(26)16(25)13(7-21)28-19/h1-4,6,13,16-19,21-27H,5,7H2/t13-,16-,17+,18-,19+/m1/s1
InChIKeyQZGDFARNEUDJMI-SFKBXODTSA-N
XLogP0.56
TPSA150.84 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.82
LogP ≤ 50.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4R,5S)-2-(4-chlorophenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175028100
(2S,3R,4R,5S,6R)-2-[6-hydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10476201
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
2-(2,6-dihydroxy-4-phenylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 5324504
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
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2,4,6-trihydroxy-3-(1-phenylethyl)phenyl]oxane-3,4,5-triol
CID 152624756
(2S,3R,4S,5S,6R)-2-[2-[(4-chlorophenyl)methyl]-3-methylphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10222285
2-[4-chloro-5-[(4-chlorophenyl)methyl]-2,3-dihydro-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002472
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethylphenyl)methyl]-1,3-thiazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927885
(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
(2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
CID 24871934
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 155680759) is (2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2c(O)cc(O)c(Cc3ccc(Cl)cc3)c2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QZGDFARNEUDJMI-SFKBXODTSA-N. The full InChI is InChI=1S/C19H21ClO8/c20-9-3-1-8(2-4-9)5-10-11(22)6-12(23)14(15(10)24)19-18(27)17(26)16(25)13(7-21)28-19/h1-4,6,13,16-19,21-27H,5,7H2/t13-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 412.82 g/mol, XLogP of 0.56, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[(4-chlorophenyl)methyl]-2,4,6-trihydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 155680759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).