(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

C90H100Cl2N2O21 — CID 158748985

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESC#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C#N)cc1.N#Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc1Cc1ccc(C2CC2)cc1.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29ClO6.C23H25NO5.C22H25NO5.C21H21ClO5/c25-19-10-7-15(24-23(29)22(28)21(27)20(13-26)31-24)12-16(19)11-14-5-8-18(9-6-14)30-17-3-1-2-4-17;24-11-17-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)10-18(17)9-13-1-3-14(4-2-13)15-5-6-15;1-2-13-3-5-14(6-4-13)9-17-10-15(7-8-16(17)11-23)22-21(27)20(26)19(25)18(12-24)28-22;1-2-12-3-5-13(6-4-12)9-15-10-14(7-8-16(15)22)21-20(26)19(25)18(24)17(11-23)27-21/h5-10,12,17,20-24,26-29H,1-4,11,13H2;1-4,7-8,10,15,19-23,25-28H,5-6,9,12H2;3-8,10,18-22,24-27H,2,9,12H2,1H3;1,3-8,10,17-21,23-26H,9,11H2/t20-,21-,22+,23-,24+;19-,20-,21+,22?,23+;18-,19-,20+,21-,22+;17-,18-,19+,20-,21+/m1111/s1
InChIKeyINFPWHCHPWODGU-LSASYSFLSA-N
MW1616.69 g/mol
LogP6.96
Rot. Bonds20

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 158748985) has the molecular formula C90H100Cl2N2O21 and a molecular weight of 1616.69 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID158748985
Molecular FormulaC90H100Cl2N2O21
Molecular Weight1616.69 g/mol
Exact Mass1614.62
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESC#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C#N)cc1.N#Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc1Cc1ccc(C2CC2)cc1.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCCC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29ClO6.C23H25NO5.C22H25NO5.C21H21ClO5/c25-19-10-7-15(24-23(29)22(28)21(27)20(13-26)31-24)12-16(19)11-14-5-8-18(9-6-14)30-17-3-1-2-4-17;24-11-17-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)10-18(17)9-13-1-3-14(4-2-13)15-5-6-15;1-2-13-3-5-14(6-4-13)9-17-10-15(7-8-16(17)11-23)22-21(27)20(26)19(25)18(12-24)28-22;1-2-12-3-5-13(6-4-12)9-15-10-14(7-8-16(15)22)21-20(26)19(25)18(24)17(11-23)27-21/h5-10,12,17,20-24,26-29H,1-4,11,13H2;1-4,7-8,10,15,19-23,25-28H,5-6,9,12H2;3-8,10,18-22,24-27H,2,9,12H2,1H3;1,3-8,10,17-21,23-26H,9,11H2/t20-,21-,22+,23-,24+;19-,20-,21+,22?,23+;18-,19-,20+,21-,22+;17-,18-,19+,20-,21+/m1111/s1
InChIKeyINFPWHCHPWODGU-LSASYSFLSA-N
XLogP6.96
TPSA417.41 Ų
H-Bond Donors16
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001616.69
LogP ≤ 56.96
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (CID 158748985) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is C#Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C#N)cc1.N#Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)cc1Cc1ccc(C2CC2)cc1.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC4CCCC4)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-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is INFPWHCHPWODGU-LSASYSFLSA-N. The full InChI is InChI=1S/C24H29ClO6.C23H25NO5.C22H25NO5.C21H21ClO5/c25-19-10-7-15(24-23(29)22(28)21(27)20(13-26)31-24)12-16(19)11-14-5-8-18(9-6-14)30-17-3-1-2-4-17;24-11-17-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)10-18(17)9-13-1-3-14(4-2-13)15-5-6-15;1-2-13-3-5-14(6-4-13)9-17-10-15(7-8-16(17)11-23)22-21(27)20(26)19(25)18(12-24)28-22;1-2-12-3-5-13(6-4-12)9-15-10-14(7-8-16(15)22)21-20(26)19(25)18(24)17(11-23)27-21/h5-10,12,17,20-24,26-29H,1-4,11,13H2;1-4,7-8,10,15,19-23,25-28H,5-6,9,12H2;3-8,10,18-22,24-27H,2,9,12H2,1H3;1,3-8,10,17-21,23-26H,9,11H2/t20-,21-,22+,23-,24+;19-,20-,21+,22?,23+;18-,19-,20+,21-,22+;17-,18-,19+,20-,21+/m1111/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 1616.69 g/mol, XLogP of 6.96, 20 rotatable bonds, 16 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-cyclopentyloxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;2-[(4-ethylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 158748985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).