(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol

C21H26O6S — CID 56683663

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol
SMILESC=CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2C)cc1
InChIInChI=1S/C21H26O6S/c1-3-8-26-15-6-4-13(5-7-15)9-14-10-17(28-12(14)2)21-20(25)19(24)18(23)16(11-22)27-21/h3-7,10,16,18-25H,1,8-9,11H2,2H3/t16-,18-,19+,20-,21+/m1/s1
InChIKeyVEWXOYYSRUHCPZ-RQXATKFSSA-N
MW406.50 g/mol
LogP1.73
Rot. Bonds7

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol (PubChem CID 56683663) has the molecular formula C21H26O6S and a molecular weight of 406.50 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol
PubChem CID56683663
Molecular FormulaC21H26O6S
Molecular Weight406.50 g/mol
Exact Mass406.15
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol
SMILESC=CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2C)cc1
InChIInChI=1S/C21H26O6S/c1-3-8-26-15-6-4-13(5-7-15)9-14-10-17(28-12(14)2)21-20(25)19(24)18(23)16(11-22)27-21/h3-7,10,16,18-25H,1,8-9,11H2,2H3/t16-,18-,19+,20-,21+/m1/s1
InChIKeyVEWXOYYSRUHCPZ-RQXATKFSSA-N
XLogP1.73
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]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

Atigliflozin
CID 10068465
(2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10070513
(2S,3R,4R,5S,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10341852
(1S)-1,5-Anhydro-1-[3-(4-ethoxybenzyl)phenyl]-1-thio-D-glucitol
CID 46204509
(1S)-1,5-Anhydro-1-[3-(4-ethoxybenzyl)-4-methoxyphenyl]-1-thio-D-glucitol
CID 46204511
(2R,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54597683
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-methyl-5-[(4-methylphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol
CID 56659854
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(oxolan-3-yloxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56663408
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-ethoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56663480
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56663481
(2R,3R,4S,5S,6R)-2-(5-(4-ethylbenzyl)-3-methoxy-4-methylthiophen-2-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
CID 56666748
(2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56666838

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol (CID 56683663) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol is C=CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2C)cc1.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol?
The InChIKey is VEWXOYYSRUHCPZ-RQXATKFSSA-N. The full InChI is InChI=1S/C21H26O6S/c1-3-8-26-15-6-4-13(5-7-15)9-14-10-17(28-12(14)2)21-20(25)19(24)18(23)16(11-22)27-21/h3-7,10,16,18-25H,1,8-9,11H2,2H3/t16-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol has a molecular weight of 406.50 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[5-methyl-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]oxane-3,4,5-triol is sourced from PubChem (CID 56683663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).