(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol

C19H21ClO5S — CID 58239079

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESOC[C@H]1S[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H21ClO5S/c20-14-6-3-11(8-12(14)7-10-1-4-13(22)5-2-10)19-18(25)17(24)16(23)15(9-21)26-19/h1-6,8,15-19,21-25H,7,9H2/t15-,16-,17+,18-,19+/m1/s1
InChIKeyZDCWJOZXTBQSNM-FQBWVUSXSA-N
MW396.89 g/mol
LogP1.87
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (PubChem CID 58239079) has the molecular formula C19H21ClO5S and a molecular weight of 396.89 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
PubChem CID58239079
Molecular FormulaC19H21ClO5S
Molecular Weight396.89 g/mol
Exact Mass396.08
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
SMILESOC[C@H]1S[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H21ClO5S/c20-14-6-3-11(8-12(14)7-10-1-4-13(22)5-2-10)19-18(25)17(24)16(23)15(9-21)26-19/h1-6,8,15-19,21-25H,7,9H2/t15-,16-,17+,18-,19+/m1/s1
InChIKeyZDCWJOZXTBQSNM-FQBWVUSXSA-N
XLogP1.87
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58239083
2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 58178469
4-[(2,5-dichlorophenyl)methyl]phenol
CID 21272497
(2S,3R,5S)-2-[4-chloro-5-[[4-(2-fluoroethyl)phenyl]methyl]-2-(methoxymethyl)phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 143656129
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(1S,2R,3R,4R,6S)-6-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-deuterio-4-(hydroxymethyl)cyclohexane-1,2,3-triol
CID 45107747
2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-3-(hydroxyamino)-6-(hydroxymethyl)oxan-4-one
CID 91242028
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101269
(4R,5R,6R)-8-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-4-(hydroxymethyl)spiro[2.5]octane-5,6,7-triol
CID 90955290
(2S,3R,4R,5S,6R)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dihydroxyphenyl]-6-(hydroxymethyl)thiane-3,4,5-triol
CID 58239076
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
methyl 4-[[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]phenyl]methyl]benzoate
CID 58238994

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol (CID 58239079) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is OC[C@H]1S[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
The InChIKey is ZDCWJOZXTBQSNM-FQBWVUSXSA-N. The full InChI is InChI=1S/C19H21ClO5S/c20-14-6-3-11(8-12(14)7-10-1-4-13(22)5-2-10)19-18(25)17(24)16(23)15(9-21)26-19/h1-6,8,15-19,21-25H,7,9H2/t15-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol has a molecular weight of 396.89 g/mol, XLogP of 1.87, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)thiane-3,4,5-triol is sourced from PubChem (CID 58239079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).