2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide

C14H31I3O13 — CID 162076017

IUPAC2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide
SMILESCO.COC1OC(CO)C(O)C(O)C1O.I.II.OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C7H14O6.C6H12O6.CH4O.I2.HI/c1-12-7-6(11)5(10)4(9)3(2-8)13-7;7-1-2-3(8)4(9)5(10)6(11)12-2;2*1-2;/h3-11H,2H2,1H3;2-11H,1H2;2H,1H3;;1H
InChIKeyCHAJPEDKGQOUQD-UHFFFAOYSA-N
MW788.10 g/mol
LogP-3.79
Rot. Bonds3

About 2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide

2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide (PubChem CID 162076017) has the molecular formula C14H31I3O13 and a molecular weight of 788.10 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide
PubChem CID162076017
Molecular FormulaC14H31I3O13
Molecular Weight788.10 g/mol
Exact Mass787.89
IUPAC Name2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide
SMILESCO.COC1OC(CO)C(O)C(O)C1O.I.II.OCC1OC(O)C(O)C(O)C1O
InChIInChI=1S/C7H14O6.C6H12O6.CH4O.I2.HI/c1-12-7-6(11)5(10)4(9)3(2-8)13-7;7-1-2-3(8)4(9)5(10)6(11)12-2;2*1-2;/h3-11H,2H2,1H3;2-11H,1H2;2H,1H3;;1H
InChIKeyCHAJPEDKGQOUQD-UHFFFAOYSA-N
XLogP-3.79
TPSA229.99 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.10
LogP ≤ 5-3.79
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89334759
(2R,3R,4S,5R,6R)-2-(hydroxy(113C)methyl)-6-methoxy(2,3-13C2)oxane-3,4,5-triol
CID 101247773
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 160867169
(2S,3S,4R,5R,6S,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 90760723
(3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 132769952
(6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
CID 89221036
(2R,3S,4R,5S,6R,7S)-2-(hydroxymethyl)-7-methoxyoxepane-3,4,5,6-tetrol
CID 101497446
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889250
(2R,3S,4R)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 11789546
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12889245
(2S,3S,4S)-2-(hydroxymethyl)-5-methoxyoxolane-3,4-diol
CID 12042993
2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-propyloxane-2,3,4,5-tetrol
CID 143929105

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide?
The IUPAC name of 2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide (CID 162076017) is 2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide.
What is the SMILES notation for 2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide?
The canonical SMILES for 2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide is CO.COC1OC(CO)C(O)C(O)C1O.I.II.OCC1OC(O)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide?
The InChIKey is CHAJPEDKGQOUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O6.C6H12O6.CH4O.I2.HI/c1-12-7-6(11)5(10)4(9)3(2-8)13-7;7-1-2-3(8)4(9)5(10)6(11)12-2;2*1-2;/h3-11H,2H2,1H3;2-11H,1H2;2H,1H3;;1H.
What are the key properties of 2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide?
2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide has a molecular weight of 788.10 g/mol, XLogP of -3.79, 3 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;methanol;molecular iodine;hydroiodide is sourced from PubChem (CID 162076017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).