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

C17H18Cl2O6S — CID 52950124

IUPAC(2S,3R,4S,5S,6R)-2-[3-chloro-2-[(5-chlorothiophen-2-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc(Cl)c2Cc2ccc(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H18Cl2O6S/c18-10-2-1-3-11(9(10)6-8-4-5-13(19)26-8)24-17-16(23)15(22)14(21)12(7-20)25-17/h1-5,12,14-17,20-23H,6-7H2/t12-,14-,15+,16-,17-/m1/s1
InChIKeyATLQGVKOISZQKP-USACIQFYSA-N
MW421.30 g/mol
LogP1.82
Rot. Bonds5

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

(2S,3R,4S,5S,6R)-2-[3-chloro-2-[(5-chlorothiophen-2-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 52950124) has the molecular formula C17H18Cl2O6S and a molecular weight of 421.30 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(5-chlorothiophen-2-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[3-chloro-2-[(5-chlorothiophen-2-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID52950124
Molecular FormulaC17H18Cl2O6S
Molecular Weight421.30 g/mol
Exact Mass420.02
IUPAC Name(2S,3R,4S,5S,6R)-2-[3-chloro-2-[(5-chlorothiophen-2-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Oc2cccc(Cl)c2Cc2ccc(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H18Cl2O6S/c18-10-2-1-3-11(9(10)6-8-4-5-13(19)26-8)24-17-16(23)15(22)14(21)12(7-20)25-17/h1-5,12,14-17,20-23H,6-7H2/t12-,14-,15+,16-,17-/m1/s1
InChIKeyATLQGVKOISZQKP-USACIQFYSA-N
XLogP1.82
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(5-chlorothiophen-2-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(5-chlorothiophen-2-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 52950124) is (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(5-chlorothiophen-2-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(5-chlorothiophen-2-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(5-chlorothiophen-2-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Oc2cccc(Cl)c2Cc2ccc(Cl)s2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(5-chlorothiophen-2-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ATLQGVKOISZQKP-USACIQFYSA-N. The full InChI is InChI=1S/C17H18Cl2O6S/c18-10-2-1-3-11(9(10)6-8-4-5-13(19)26-8)24-17-16(23)15(22)14(21)12(7-20)25-17/h1-5,12,14-17,20-23H,6-7H2/t12-,14-,15+,16-,17-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(5-chlorothiophen-2-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[3-chloro-2-[(5-chlorothiophen-2-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 421.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[3-chloro-2-[(5-chlorothiophen-2-yl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 52950124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).