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

C14H16INO6 — CID 174652789

IUPAC(2R,3R,4R,5R,6S)-6-(hydroxymethyl)-4-(1H-indol-2-yl)-6-iodooxane-2,3,4,5-tetrol
SMILESOC[C@@]1(I)O[C@@H](O)[C@H](O)[C@](O)(c2cc3ccccc3[nH]2)[C@H]1O
InChIInChI=1S/C14H16INO6/c15-13(6-17)12(20)14(21,10(18)11(19)22-13)9-5-7-3-1-2-4-8(7)16-9/h1-5,10-12,16-21H,6H2/t10-,11+,12-,13+,14+/m0/s1
InChIKeyUFQCQLOYGMYZPI-MEBFFEOJSA-N
MW421.19 g/mol
LogP-0.45
Rot. Bonds2

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

(2R,3R,4R,5R,6S)-6-(hydroxymethyl)-4-(1H-indol-2-yl)-6-iodooxane-2,3,4,5-tetrol (PubChem CID 174652789) has the molecular formula C14H16INO6 and a molecular weight of 421.19 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-6-(hydroxymethyl)-4-(1H-indol-2-yl)-6-iodooxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-6-(hydroxymethyl)-4-(1H-indol-2-yl)-6-iodooxane-2,3,4,5-tetrol
PubChem CID174652789
Molecular FormulaC14H16INO6
Molecular Weight421.19 g/mol
Exact Mass421.00
IUPAC Name(2R,3R,4R,5R,6S)-6-(hydroxymethyl)-4-(1H-indol-2-yl)-6-iodooxane-2,3,4,5-tetrol
SMILESOC[C@@]1(I)O[C@@H](O)[C@H](O)[C@](O)(c2cc3ccccc3[nH]2)[C@H]1O
InChIInChI=1S/C14H16INO6/c15-13(6-17)12(20)14(21,10(18)11(19)22-13)9-5-7-3-1-2-4-8(7)16-9/h1-5,10-12,16-21H,6H2/t10-,11+,12-,13+,14+/m0/s1
InChIKeyUFQCQLOYGMYZPI-MEBFFEOJSA-N
XLogP-0.45
TPSA126.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.19
LogP ≤ 5-0.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-6-(hydroxymethyl)-4-(1H-indol-2-yl)-6-iodooxane-2,3,4,5-tetrol?
The IUPAC name of (2R,3R,4R,5R,6S)-6-(hydroxymethyl)-4-(1H-indol-2-yl)-6-iodooxane-2,3,4,5-tetrol (CID 174652789) is (2R,3R,4R,5R,6S)-6-(hydroxymethyl)-4-(1H-indol-2-yl)-6-iodooxane-2,3,4,5-tetrol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-6-(hydroxymethyl)-4-(1H-indol-2-yl)-6-iodooxane-2,3,4,5-tetrol?
The canonical SMILES for (2R,3R,4R,5R,6S)-6-(hydroxymethyl)-4-(1H-indol-2-yl)-6-iodooxane-2,3,4,5-tetrol is OC[C@@]1(I)O[C@@H](O)[C@H](O)[C@](O)(c2cc3ccccc3[nH]2)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6S)-6-(hydroxymethyl)-4-(1H-indol-2-yl)-6-iodooxane-2,3,4,5-tetrol?
The InChIKey is UFQCQLOYGMYZPI-MEBFFEOJSA-N. The full InChI is InChI=1S/C14H16INO6/c15-13(6-17)12(20)14(21,10(18)11(19)22-13)9-5-7-3-1-2-4-8(7)16-9/h1-5,10-12,16-21H,6H2/t10-,11+,12-,13+,14+/m0/s1.
What are the key properties of (2R,3R,4R,5R,6S)-6-(hydroxymethyl)-4-(1H-indol-2-yl)-6-iodooxane-2,3,4,5-tetrol?
(2R,3R,4R,5R,6S)-6-(hydroxymethyl)-4-(1H-indol-2-yl)-6-iodooxane-2,3,4,5-tetrol has a molecular weight of 421.19 g/mol, XLogP of -0.45, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-6-(hydroxymethyl)-4-(1H-indol-2-yl)-6-iodooxane-2,3,4,5-tetrol is sourced from PubChem (CID 174652789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).