(2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol

C23H29ClO6 — CID 56602160

IUPAC(2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@]3(COC)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C23H29ClO6/c1-3-14-4-6-15(7-5-14)10-16-11-17(8-9-18(16)24)23(13-29-2)22(28)21(27)20(26)19(12-25)30-23/h4-9,11,19-22,25-28H,3,10,12-13H2,1-2H3/t19-,20+,21-,22+,23+/m0/s1
InChIKeyUVLSSDVALCDPMU-JFDBCFPISA-N
MW436.93 g/mol
LogP1.81
Rot. Bonds7

About (2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol (PubChem CID 56602160) has the molecular formula C23H29ClO6 and a molecular weight of 436.93 g/mol. Its IUPAC name is (2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol
PubChem CID56602160
Molecular FormulaC23H29ClO6
Molecular Weight436.93 g/mol
Exact Mass436.17
IUPAC Name(2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol
SMILESCCc1ccc(Cc2cc([C@@]3(COC)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIInChI=1S/C23H29ClO6/c1-3-14-4-6-15(7-5-14)10-16-11-17(8-9-18(16)24)23(13-29-2)22(28)21(27)20(26)19(12-25)30-23/h4-9,11,19-22,25-28H,3,10,12-13H2,1-2H3/t19-,20+,21-,22+,23+/m0/s1
InChIKeyUVLSSDVALCDPMU-JFDBCFPISA-N
XLogP1.81
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-[[(1R,5S)-6-methyl-3-bicyclo[3.1.0]hexanyl]oxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 134331209
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-prop-2-enoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 86729319
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclobutyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952984
(3'R,4'S,5'S,6'R)-6-chloro-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[2H-1-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 68792803
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 24952636
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-2-deuterio-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45101269
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 122415252
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(4-pyrimidin-5-yloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 140509295
(2R,3R,4S,5S,6R)-2-[4-chloro-3-[(3,5-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 86637430
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 66584508
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-oxaspiro[3.3]heptan-6-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 90127754

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol (CID 56602160) is (2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol is CCc1ccc(Cc2cc([C@@]3(COC)O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol?
The InChIKey is UVLSSDVALCDPMU-JFDBCFPISA-N. The full InChI is InChI=1S/C23H29ClO6/c1-3-14-4-6-15(7-5-14)10-16-11-17(8-9-18(16)24)23(13-29-2)22(28)21(27)20(26)19(12-25)30-23/h4-9,11,19-22,25-28H,3,10,12-13H2,1-2H3/t19-,20+,21-,22+,23+/m0/s1.
What are the key properties of (2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol has a molecular weight of 436.93 g/mol, XLogP of 1.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6S)-2-[4-chloro-3-[(4-ethylphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-(methoxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56602160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).