(3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol

C8H15IO5 — CID 15949341

IUPAC(3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol
SMILESCCOC1O[C@H](CO)[C@H]([123I])[C@H](O)[C@H]1O
InChIInChI=1S/C8H15IO5/c1-2-13-8-7(12)6(11)5(9)4(3-10)14-8/h4-8,10-12H,2-3H2,1H3/t4-,5+,6+,7-,8?/m1/s1/i9-4
InChIKeyVDHXAYLAUAOYFU-KEIAKMIISA-N
MW314.11 g/mol
LogP-0.73
Rot. Bonds3

About (3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol

(3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol (PubChem CID 15949341) has the molecular formula C8H15IO5 and a molecular weight of 314.11 g/mol. Its IUPAC name is (3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol
PubChem CID15949341
Molecular FormulaC8H15IO5
Molecular Weight314.11 g/mol
Exact Mass314.00
IUPAC Name(3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol
SMILESCCOC1O[C@H](CO)[C@H]([123I])[C@H](O)[C@H]1O
InChIInChI=1S/C8H15IO5/c1-2-13-8-7(12)6(11)5(9)4(3-10)14-8/h4-8,10-12H,2-3H2,1H3/t4-,5+,6+,7-,8?/m1/s1/i9-4
InChIKeyVDHXAYLAUAOYFU-KEIAKMIISA-N
XLogP-0.73
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-2-ethoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 14353032
2-ethoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 548249
(2R,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121419897
(2S,3S,4S,5S,6S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91694274
(3R,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167273002
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67410978
(4S,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160607316
(2R,3S,5S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121297517
actinium;(2S,4S,5S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59059867
(3R,4R,5S,6R)-2-ethoxy-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 15949155
(2S)-2-ethoxy-5-ethyl-6-(hydroxymethyl)oxane-3,4-diol
CID 174085812
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol
CID 101177678

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol?
The IUPAC name of (3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol (CID 15949341) is (3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol.
What is the SMILES notation for (3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol?
The canonical SMILES for (3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol is CCOC1O[C@H](CO)[C@H]([123I])[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol?
The InChIKey is VDHXAYLAUAOYFU-KEIAKMIISA-N. The full InChI is InChI=1S/C8H15IO5/c1-2-13-8-7(12)6(11)5(9)4(3-10)14-8/h4-8,10-12H,2-3H2,1H3/t4-,5+,6+,7-,8?/m1/s1/i9-4.
What are the key properties of (3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol?
(3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol has a molecular weight of 314.11 g/mol, XLogP of -0.73, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R,6R)-2-ethoxy-6-(hydroxymethyl)-5-(123I)iodooxane-3,4-diol is sourced from PubChem (CID 15949341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).