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

C14H16ClNO6 — CID 151539726

IUPAC(2S,3R,4S,5S,6R)-2-chloro-6-(hydroxymethyl)-4-(1H-indol-2-yl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@](O)(Cl)[C@H](O)[C@](O)(c2cc3ccccc3[nH]2)[C@H]1O
InChIInChI=1S/C14H16ClNO6/c15-14(21)12(19)13(20,11(18)9(6-17)22-14)10-5-7-3-1-2-4-8(7)16-10/h1-5,9,11-12,16-21H,6H2/t9-,11+,12-,13+,14+/m1/s1
InChIKeyPYFJZHBOHILLMD-NGBXAZJTSA-N
MW329.74 g/mol
LogP-0.65
Rot. Bonds2

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

(2S,3R,4S,5S,6R)-2-chloro-6-(hydroxymethyl)-4-(1H-indol-2-yl)oxane-2,3,4,5-tetrol (PubChem CID 151539726) has the molecular formula C14H16ClNO6 and a molecular weight of 329.74 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-chloro-6-(hydroxymethyl)-4-(1H-indol-2-yl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-chloro-6-(hydroxymethyl)-4-(1H-indol-2-yl)oxane-2,3,4,5-tetrol
PubChem CID151539726
Molecular FormulaC14H16ClNO6
Molecular Weight329.74 g/mol
Exact Mass329.07
IUPAC Name(2S,3R,4S,5S,6R)-2-chloro-6-(hydroxymethyl)-4-(1H-indol-2-yl)oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@](O)(Cl)[C@H](O)[C@](O)(c2cc3ccccc3[nH]2)[C@H]1O
InChIInChI=1S/C14H16ClNO6/c15-14(21)12(19)13(20,11(18)9(6-17)22-14)10-5-7-3-1-2-4-8(7)16-10/h1-5,9,11-12,16-21H,6H2/t9-,11+,12-,13+,14+/m1/s1
InChIKeyPYFJZHBOHILLMD-NGBXAZJTSA-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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-chloro-6-(hydroxymethyl)-4-(1H-indol-2-yl)oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-chloro-6-(hydroxymethyl)-4-(1H-indol-2-yl)oxane-2,3,4,5-tetrol (CID 151539726) is (2S,3R,4S,5S,6R)-2-chloro-6-(hydroxymethyl)-4-(1H-indol-2-yl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-chloro-6-(hydroxymethyl)-4-(1H-indol-2-yl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-chloro-6-(hydroxymethyl)-4-(1H-indol-2-yl)oxane-2,3,4,5-tetrol is OC[C@H]1O[C@](O)(Cl)[C@H](O)[C@](O)(c2cc3ccccc3[nH]2)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-chloro-6-(hydroxymethyl)-4-(1H-indol-2-yl)oxane-2,3,4,5-tetrol?
The InChIKey is PYFJZHBOHILLMD-NGBXAZJTSA-N. The full InChI is InChI=1S/C14H16ClNO6/c15-14(21)12(19)13(20,11(18)9(6-17)22-14)10-5-7-3-1-2-4-8(7)16-10/h1-5,9,11-12,16-21H,6H2/t9-,11+,12-,13+,14+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-chloro-6-(hydroxymethyl)-4-(1H-indol-2-yl)oxane-2,3,4,5-tetrol?
(2S,3R,4S,5S,6R)-2-chloro-6-(hydroxymethyl)-4-(1H-indol-2-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,4S,5S,6R)-2-chloro-6-(hydroxymethyl)-4-(1H-indol-2-yl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 151539726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).