(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H33ClO8 — CID 46927188

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)OC[C@@H](O)COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)cc1
InChIInChI=1S/C25H33ClO8/c1-14(2)32-12-18(28)13-33-19-6-3-15(4-7-19)9-17-10-16(5-8-20(17)26)25-24(31)23(30)22(29)21(11-27)34-25/h3-8,10,14,18,21-25,27-31H,9,11-13H2,1-2H3/t18-,21-,22-,23+,24?,25+/m1/s1
InChIKeyUCGOLCFHXQYWQX-DMLFOEEOSA-N
MW496.98 g/mol
LogP1.61
Rot. Bonds10

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46927188) has the molecular formula C25H33ClO8 and a molecular weight of 496.98 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46927188
Molecular FormulaC25H33ClO8
Molecular Weight496.98 g/mol
Exact Mass496.19
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)OC[C@@H](O)COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)cc1
InChIInChI=1S/C25H33ClO8/c1-14(2)32-12-18(28)13-33-19-6-3-15(4-7-19)9-17-10-16(5-8-20(17)26)25-24(31)23(30)22(29)21(11-27)34-25/h3-8,10,14,18,21-25,27-31H,9,11-13H2,1-2H3/t18-,21-,22-,23+,24?,25+/m1/s1
InChIKeyUCGOLCFHXQYWQX-DMLFOEEOSA-N
XLogP1.61
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.98
LogP ≤ 51.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol 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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxybutoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927485
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(2S,3R,4R,5S,6R)-2-[3-[[4-[(2R)-3-(benzylamino)-2-hydroxypropoxy]phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46926948
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126549104
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclohexyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683501
2-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72671973
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15953794
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11955527
2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123941936

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46927188) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)OC[C@@H](O)COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)cc1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UCGOLCFHXQYWQX-DMLFOEEOSA-N. The full InChI is InChI=1S/C25H33ClO8/c1-14(2)32-12-18(28)13-33-19-6-3-15(4-7-19)9-17-10-16(5-8-20(17)26)25-24(31)23(30)22(29)21(11-27)34-25/h3-8,10,14,18,21-25,27-31H,9,11-13H2,1-2H3/t18-,21-,22-,23+,24?,25+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 496.98 g/mol, XLogP of 1.61, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46927188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).