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

C20H21ClO6S — CID 56683828

IUPAC(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-ynoxyphenyl)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/C20H21ClO6S/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/h1,3-6,9,14,16-19,22-25H,7-8,10H2/t14-,16-,17+,18-,19+/m1/s1
InChIKeyZGHXXEUCEUZOGE-FTWQHDNSSA-N
MW424.90 g/mol
LogP1.52
Rot. Bonds6

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

(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-ynoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56683828) has the molecular formula C20H21ClO6S and a molecular weight of 424.90 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-ynoxyphenyl)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-ynoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56683828
Molecular FormulaC20H21ClO6S
Molecular Weight424.90 g/mol
Exact Mass424.07
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-ynoxyphenyl)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/C20H21ClO6S/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/h1,3-6,9,14,16-19,22-25H,7-8,10H2/t14-,16-,17+,18-,19+/m1/s1
InChIKeyZGHXXEUCEUZOGE-FTWQHDNSSA-N
XLogP1.52
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 51.52
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-[5-chloro-4-[(4-prop-2-ynoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-ynoxyphenyl)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-ynoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56683828) is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-ynoxyphenyl)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-ynoxyphenyl)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-ynoxyphenyl)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-ynoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZGHXXEUCEUZOGE-FTWQHDNSSA-N. The full InChI is InChI=1S/C20H21ClO6S/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/h1,3-6,9,14,16-19,22-25H,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-ynoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-prop-2-ynoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 424.90 g/mol, XLogP of 1.52, 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-[5-chloro-4-[(4-prop-2-ynoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56683828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).