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

C20H25ClO6S — CID 56677187

IUPAC(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C20H25ClO6S/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/h3-6,9,14,16-19,22-25H,2,7-8,10H2,1H3/t14-,16-,17+,18-,19+/m1/s1
InChIKeyIXWRZJVPUCHOTL-FTWQHDNSSA-N
MW428.93 g/mol
LogP2.30
Rot. Bonds7

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

(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56677187) has the molecular formula C20H25ClO6S and a molecular weight of 428.93 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propoxyphenyl)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-propoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56677187
Molecular FormulaC20H25ClO6S
Molecular Weight428.93 g/mol
Exact Mass428.11
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1
InChIInChI=1S/C20H25ClO6S/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/h3-6,9,14,16-19,22-25H,2,7-8,10H2,1H3/t14-,16-,17+,18-,19+/m1/s1
InChIKeyIXWRZJVPUCHOTL-FTWQHDNSSA-N
XLogP2.30
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.93
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propoxyphenyl)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-propoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56677187) is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propoxyphenyl)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-propoxyphenyl)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-propoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCOc1ccc(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-propoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IXWRZJVPUCHOTL-FTWQHDNSSA-N. The full InChI is InChI=1S/C20H25ClO6S/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/h3-6,9,14,16-19,22-25H,2,7-8,10H2,1H3/t14-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-propoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 428.93 g/mol, XLogP of 2.30, 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-propoxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56677187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).