(2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol

C14H16INO5 — CID 70840799

IUPAC(2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol
SMILESOC[C@H]1O[C@@H](Oc2c[nH]c3ccc(I)cc23)C[C@@H](O)[C@H]1O
InChIInChI=1S/C14H16INO5/c15-7-1-2-9-8(3-7)11(5-16-9)20-13-4-10(18)14(19)12(6-17)21-13/h1-3,5,10,12-14,16-19H,4,6H2/t10-,12-,13-,14-/m1/s1
InChIKeyKUBWBXZNXWEJKM-FMKGYKFTSA-N
MW405.19 g/mol
LogP0.98
Rot. Bonds3

About (2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol

(2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol (PubChem CID 70840799) has the molecular formula C14H16INO5 and a molecular weight of 405.19 g/mol. Its IUPAC name is (2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol
PubChem CID70840799
Molecular FormulaC14H16INO5
Molecular Weight405.19 g/mol
Exact Mass405.01
IUPAC Name(2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol
SMILESOC[C@H]1O[C@@H](Oc2c[nH]c3ccc(I)cc23)C[C@@H](O)[C@H]1O
InChIInChI=1S/C14H16INO5/c15-7-1-2-9-8(3-7)11(5-16-9)20-13-4-10(18)14(19)12(6-17)21-13/h1-3,5,10,12-14,16-19H,4,6H2/t10-,12-,13-,14-/m1/s1
InChIKeyKUBWBXZNXWEJKM-FMKGYKFTSA-N
XLogP0.98
TPSA94.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.19
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5S,6R)-2-[(5-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100960338
(2S,3S,4S,5R)-2-[(5-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 51066631
(2R,3S,4R,6S)-6-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]oxy]-2-(hydroxymethyl)oxane-3,4-diol
CID 170387160
(2R,3R,4S,5R,6R)-3-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 68631093
N-(2-aminoethyl)-2-[[3-[(2R,5R)-4,5,6-trihydroxyoxan-2-yl]oxy-1H-indol-5-yl]oxy]acetamide
CID 70951114
(2S,3R,4R,5R,6S)-2-[(6-fluoro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 26470888
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
(2S,3R,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7567562
(2S,4S,5S)-2-[(6-bromo-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154592078
5-amino-2-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 143086876
(2R,3S,4S,5R,6R)-2-[(6-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126969255

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol (CID 70840799) is (2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol is OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(I)cc23)C[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol?
The InChIKey is KUBWBXZNXWEJKM-FMKGYKFTSA-N. The full InChI is InChI=1S/C14H16INO5/c15-7-1-2-9-8(3-7)11(5-16-9)20-13-4-10(18)14(19)12(6-17)21-13/h1-3,5,10,12-14,16-19H,4,6H2/t10-,12-,13-,14-/m1/s1.
What are the key properties of (2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol?
(2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol has a molecular weight of 405.19 g/mol, XLogP of 0.98, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6S)-2-(hydroxymethyl)-6-[(5-iodo-1H-indol-3-yl)oxy]oxane-3,4-diol is sourced from PubChem (CID 70840799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).