(2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol

C14H16ClNO6 — CID 57166169

IUPAC(2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@H](O)[C@H](O)[C@](O)(c2c[nH]c3ccccc23)[C@]1(O)Cl
InChIInChI=1S/C14H16ClNO6/c15-14(21)10(6-17)22-12(19)11(18)13(14,20)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-12,16-21H,6H2/t10-,11+,12+,13-,14+/m1/s1
InChIKeyVGCAKDPSSAXIBO-HTOAHKCRSA-N
MW329.74 g/mol
LogP-0.65
Rot. Bonds2

About (2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol

(2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol (PubChem CID 57166169) has the molecular formula C14H16ClNO6 and a molecular weight of 329.74 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol
PubChem CID57166169
Molecular FormulaC14H16ClNO6
Molecular Weight329.74 g/mol
Exact Mass329.07
IUPAC Name(2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@H](O)[C@H](O)[C@](O)(c2c[nH]c3ccccc23)[C@]1(O)Cl
InChIInChI=1S/C14H16ClNO6/c15-14(21)10(6-17)22-12(19)11(18)13(14,20)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-12,16-21H,6H2/t10-,11+,12+,13-,14+/m1/s1
InChIKeyVGCAKDPSSAXIBO-HTOAHKCRSA-N
XLogP-0.65
TPSA126.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.74
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4S,5S,6S)-6-[chloro(hydroxy)methyl]-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol
CID 57265409
(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol;1H-indol-3-ol
CID 69217007
cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate
CID 166757391
3-(1H-indol-3-yl)oxiran-2-ol
CID 123804780
azane;cyclohexyl (2S,3R,4R,5R,6R)-5-bromo-4-chloro-3,4,5,6-tetrahydroxy-3-(1H-indol-3-yl)oxane-2-carboxylate
CID 166757390
[1-(1H-indol-3-yl)-2,2-dimethylcyclopropyl]methanol
CID 116842664
[(1S,2S,3R,4R,5S,6R)-3-chloro-1,2,3,4,5,6-hexahydroxy-5-(1H-indol-3-yl)cyclohexyl]phosphonic acid
CID 174748431
13,14-dihydroxy-12-(hydroxymethyl)-9-(1H-indol-3-yl)-11-oxa-1-azatetracyclo[7.6.0.02,7.010,14]pentadeca-2,4,6-triene-8,15-dione
CID 75093511
3-(benzenesulfonyl)-3-(1H-indol-3-yl)oxiran-2-ol
CID 130275153
(2S,3R,4S,5R)-2-(1H-indol-3-ylmethyl)oxane-2,3,4,5-tetrol
CID 91122601
1-(1H-indol-3-yl)-2,2-dimethylcyclopropane-1-carbonitrile
CID 116842313
(2S)-2-(1H-indol-3-yl)pyrrolidine-2-carboxylic acid
CID 67713185

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol (CID 57166169) is (2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol is OC[C@H]1O[C@H](O)[C@H](O)[C@](O)(c2c[nH]c3ccccc23)[C@]1(O)Cl.
What is the InChIKey of (2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol?
The InChIKey is VGCAKDPSSAXIBO-HTOAHKCRSA-N. The full InChI is InChI=1S/C14H16ClNO6/c15-14(21)10(6-17)22-12(19)11(18)13(14,20)8-5-16-9-4-2-1-3-7(8)9/h1-5,10-12,16-21H,6H2/t10-,11+,12+,13-,14+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol?
(2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol has a molecular weight of 329.74 g/mol, XLogP of -0.65, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-5-chloro-6-(hydroxymethyl)-4-(1H-indol-3-yl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 57166169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).