acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H36ClNO16 — CID 66685146

IUPACacetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.OC[C@H]1OC(Oc2cc3ccc(Cl)cc3[nH]2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H16ClNO6.5C2H4O2/c15-7-2-1-6-3-10(16-8(6)4-7)22-14-13(20)12(19)11(18)9(5-17)21-14;5*1-2(3)4/h1-4,9,11-14,16-20H,5H2;5*1H3,(H,3,4)/t9-,11+,12+,13-,14?;;;;;/m1...../s1
InChIKeyWEKXLKMXVCBJFU-WUYJGHRASA-N
MW630.00 g/mol
LogP0.45
Rot. Bonds3

About acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 66685146) has the molecular formula C24H36ClNO16 and a molecular weight of 630.00 g/mol. Its IUPAC name is acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Nameacetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID66685146
Molecular FormulaC24H36ClNO16
Molecular Weight630.00 g/mol
Exact Mass629.17
IUPAC Nameacetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.OC[C@H]1OC(Oc2cc3ccc(Cl)cc3[nH]2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H16ClNO6.5C2H4O2/c15-7-2-1-6-3-10(16-8(6)4-7)22-14-13(20)12(19)11(18)9(5-17)21-14;5*1-2(3)4/h1-4,9,11-14,16-20H,5H2;5*1H3,(H,3,4)/t9-,11+,12+,13-,14?;;;;;/m1...../s1
InChIKeyWEKXLKMXVCBJFU-WUYJGHRASA-N
XLogP0.45
TPSA301.67 Ų
H-Bond Donors10
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.00
LogP ≤ 50.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R,3S,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126969255
(2S,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7567562
(2R,3R,4S,5R,6R)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162853406
(2S,3S,4R,5R,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124897409
(2S,3R,4R,5S,6S)-2-(2,4-dichlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 712270
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 175384711
(2S,3R,4R,5R,6R)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078468
(2S,3S,4R,5S,6S)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7074542
(4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068335
1-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 78171443
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 66685146) is acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.OC[C@H]1OC(Oc2cc3ccc(Cl)cc3[nH]2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WEKXLKMXVCBJFU-WUYJGHRASA-N. The full InChI is InChI=1S/C14H16ClNO6.5C2H4O2/c15-7-2-1-6-3-10(16-8(6)4-7)22-14-13(20)12(19)11(18)9(5-17)21-14;5*1-2(3)4/h1-4,9,11-14,16-20H,5H2;5*1H3,(H,3,4)/t9-,11+,12+,13-,14?;;;;;/m1...../s1.
What are the key properties of acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 630.00 g/mol, XLogP of 0.45, 3 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3R,4S,5R,6R)-2-[(6-chloro-1H-indol-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 66685146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).