(2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

C13H17ClO7 — CID 52940044

IUPAC(2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(Cl)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C13H17ClO7/c1-20-5-2-6(9(16)7(14)3-5)13-12(19)11(18)10(17)8(4-15)21-13/h2-3,8,10-13,15-19H,4H2,1H3/t8-,10-,11+,12-,13+/m1/s1
InChIKeyMBLREHINSXJTTD-ZMHPAJMFSA-N
MW320.73 g/mol
LogP-0.43
Rot. Bonds3

About (2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 52940044) has the molecular formula C13H17ClO7 and a molecular weight of 320.73 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID52940044
Molecular FormulaC13H17ClO7
Molecular Weight320.73 g/mol
Exact Mass320.07
IUPAC Name(2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(Cl)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C13H17ClO7/c1-20-5-2-6(9(16)7(14)3-5)13-12(19)11(18)10(17)8(4-15)21-13/h2-3,8,10-13,15-19H,4H2,1H3/t8-,10-,11+,12-,13+/m1/s1
InChIKeyMBLREHINSXJTTD-ZMHPAJMFSA-N
XLogP-0.43
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 52940044) is (2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(Cl)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MBLREHINSXJTTD-ZMHPAJMFSA-N. The full InChI is InChI=1S/C13H17ClO7/c1-20-5-2-6(9(16)7(14)3-5)13-12(19)11(18)10(17)8(4-15)21-13/h2-3,8,10-13,15-19H,4H2,1H3/t8-,10-,11+,12-,13+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 320.73 g/mol, XLogP of -0.43, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-(3-chloro-2-hydroxy-5-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 52940044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).