(2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H23ClO6S — CID 56666838

IUPAC(2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC#CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C21H23ClO6S/c1-2-3-8-27-14-6-4-12(5-7-14)9-13-10-16(29-21(13)22)20-19(26)18(25)17(24)15(11-23)28-20/h4-7,10,15,17-20,23-26H,8-9,11H2,1H3/t15-,17-,18+,19-,20+/m1/s1
InChIKeyGXEJJEOWHGWRBW-PKOFMYQESA-N
MW438.93 g/mol
LogP1.91
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56666838) has the molecular formula C21H23ClO6S and a molecular weight of 438.93 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56666838
Molecular FormulaC21H23ClO6S
Molecular Weight438.93 g/mol
Exact Mass438.09
IUPAC Name(2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC#CCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C21H23ClO6S/c1-2-3-8-27-14-6-4-12(5-7-14)9-13-10-16(29-21(13)22)20-19(26)18(25)17(24)15(11-23)28-20/h4-7,10,15,17-20,23-26H,8-9,11H2,1H3/t15-,17-,18+,19-,20+/m1/s1
InChIKeyGXEJJEOWHGWRBW-PKOFMYQESA-N
XLogP1.91
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-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
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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-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
(2R,3R,4S,5S,6R)-2-(5-chloro-4-(4-hydroxybenzyl)thiophen-2-yl)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
CID 56670358

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (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) is (2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC#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-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GXEJJEOWHGWRBW-PKOFMYQESA-N. The full InChI is InChI=1S/C21H23ClO6S/c1-2-3-8-27-14-6-4-12(5-7-14)9-13-10-16(29-21(13)22)20-19(26)18(25)17(24)15(11-23)28-20/h4-7,10,15,17-20,23-26H,8-9,11H2,1H3/t15-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 438.93 g/mol, XLogP of 1.91, 6 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-[4-[(4-but-2-ynoxyphenyl)methyl]-5-chlorothiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56666838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).