(2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

C14H16ClNO6 — CID 175115335

IUPAC(2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](n2cc(O)c3ccc(Cl)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16ClNO6/c15-6-1-2-7-8(3-6)16(4-9(7)18)14-13(21)12(20)11(19)10(5-17)22-14/h1-4,10-14,17-21H,5H2/t10-,11-,12+,13-,14+/m1/s1
InChIKeyHAZMJQQZMYEGHJ-RGDJUOJXSA-N
MW329.74 g/mol
LogP-0.03
Rot. Bonds2

About (2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 175115335) has the molecular formula C14H16ClNO6 and a molecular weight of 329.74 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID175115335
Molecular FormulaC14H16ClNO6
Molecular Weight329.74 g/mol
Exact Mass329.07
IUPAC Name(2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](n2cc(O)c3ccc(Cl)cc32)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H16ClNO6/c15-6-1-2-7-8(3-6)16(4-9(7)18)14-13(21)12(20)11(19)10(5-17)22-14/h1-4,10-14,17-21H,5H2/t10-,11-,12+,13-,14+/m1/s1
InChIKeyHAZMJQQZMYEGHJ-RGDJUOJXSA-N
XLogP-0.03
TPSA115.31 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 175115335) is (2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](n2cc(O)c3ccc(Cl)cc32)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HAZMJQQZMYEGHJ-RGDJUOJXSA-N. The full InChI is InChI=1S/C14H16ClNO6/c15-6-1-2-7-8(3-6)16(4-9(7)18)14-13(21)12(20)11(19)10(5-17)22-14/h1-4,10-14,17-21H,5H2/t10-,11-,12+,13-,14+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 329.74 g/mol, XLogP of -0.03, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-(6-chloro-3-hydroxyindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 175115335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).