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

C17H19ClO6S — CID 56670358

IUPAC(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-hydroxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc(O)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19ClO6S/c18-17-9(5-8-1-3-10(20)4-2-8)6-12(25-17)16-15(23)14(22)13(21)11(7-19)24-16/h1-4,6,11,13-16,19-23H,5,7H2/t11-,13-,14+,15-,16+/m1/s1
InChIKeyXDNHCWVUMFULBV-JZYAIQKZSA-N
MW386.85 g/mol
LogP1.21
Rot. Bonds4

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

(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-hydroxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56670358) has the molecular formula C17H19ClO6S and a molecular weight of 386.85 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-hydroxyphenyl)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-hydroxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56670358
Molecular FormulaC17H19ClO6S
Molecular Weight386.85 g/mol
Exact Mass386.06
IUPAC Name(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-hydroxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ccc(O)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H19ClO6S/c18-17-9(5-8-1-3-10(20)4-2-8)6-12(25-17)16-15(23)14(22)13(21)11(7-19)24-16/h1-4,6,11,13-16,19-23H,5,7H2/t11-,13-,14+,15-,16+/m1/s1
InChIKeyXDNHCWVUMFULBV-JZYAIQKZSA-N
XLogP1.21
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.85
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56670358) is (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(Cc3ccc(O)cc3)c(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-hydroxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XDNHCWVUMFULBV-JZYAIQKZSA-N. The full InChI is InChI=1S/C17H19ClO6S/c18-17-9(5-8-1-3-10(20)4-2-8)6-12(25-17)16-15(23)14(22)13(21)11(7-19)24-16/h1-4,6,11,13-16,19-23H,5,7H2/t11-,13-,14+,15-,16+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-hydroxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[5-chloro-4-[(4-hydroxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 386.85 g/mol, XLogP of 1.21, 4 rotatable bonds, 5 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-hydroxyphenyl)methyl]thiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56670358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).