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

C20H23ClO6S — CID 56663481

IUPAC(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C20H23ClO6S/c1-2-7-26-13-5-3-11(4-6-13)8-12-9-15(28-20(12)21)19-18(25)17(24)16(23)14(10-22)27-19/h2-6,9,14,16-19,22-25H,1,7-8,10H2/t14-,16-,17+,18-,19+/m1/s1
InChIKeyDBHDSGVPTUJUNY-FTWQHDNSSA-N
MW426.92 g/mol
LogP2.07
Rot. Bonds7

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

(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56663481) has the molecular formula C20H23ClO6S and a molecular weight of 426.92 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56663481
Molecular FormulaC20H23ClO6S
Molecular Weight426.92 g/mol
Exact Mass426.09
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C20H23ClO6S/c1-2-7-26-13-5-3-11(4-6-13)8-12-9-15(28-20(12)21)19-18(25)17(24)16(23)14(10-22)27-19/h2-6,9,14,16-19,22-25H,1,7-8,10H2/t14-,16-,17+,18-,19+/m1/s1
InChIKeyDBHDSGVPTUJUNY-FTWQHDNSSA-N
XLogP2.07
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 54597681
(2R,3R,4S,5S,6R)-2-[4-[(4-ethoxyphenyl)methyl]-5-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
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(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56659941
(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-(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
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propan-2-yloxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56666839
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[[4-(2-methoxyethoxy)phenyl]methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56670266
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-methylphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56670267

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (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) is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is C=CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DBHDSGVPTUJUNY-FTWQHDNSSA-N. The full InChI is InChI=1S/C20H23ClO6S/c1-2-7-26-13-5-3-11(4-6-13)8-12-9-15(28-20(12)21)19-18(25)17(24)16(23)14(10-22)27-19/h2-6,9,14,16-19,22-25H,1,7-8,10H2/t14-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 426.92 g/mol, XLogP of 2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-enoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56663481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).