(4-hydroxy-2,3-dimethoxybutyl)-iodomercury

C6H13HgIO3 — CID 6102046

IUPAC(4-hydroxy-2,3-dimethoxybutyl)-iodomercury
SMILESCOC(CO)C(C[Hg]I)OC
InChIInChI=1S/C6H13O3.Hg.HI/c1-5(8-2)6(4-7)9-3;;/h5-7H,1,4H2,2-3H3;;1H/q;+1;/p-1
InChIKeyNSBRWTUTMCAZBR-UHFFFAOYSA-M
MW460.66 g/mol
LogP0.86
Rot. Bonds6

About (4-hydroxy-2,3-dimethoxybutyl)-iodomercury

(4-hydroxy-2,3-dimethoxybutyl)-iodomercury (PubChem CID 6102046) has the molecular formula C6H13HgIO3 and a molecular weight of 460.66 g/mol. Its IUPAC name is (4-hydroxy-2,3-dimethoxybutyl)-iodomercury.

Molecular Properties

Compound Name(4-hydroxy-2,3-dimethoxybutyl)-iodomercury
PubChem CID6102046
Molecular FormulaC6H13HgIO3
Molecular Weight460.66 g/mol
Exact Mass461.96
IUPAC Name(4-hydroxy-2,3-dimethoxybutyl)-iodomercury
SMILESCOC(CO)C(C[Hg]I)OC
InChIInChI=1S/C6H13O3.Hg.HI/c1-5(8-2)6(4-7)9-3;;/h5-7H,1,4H2,2-3H3;;1H/q;+1;/p-1
InChIKeyNSBRWTUTMCAZBR-UHFFFAOYSA-M
XLogP0.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.66
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2,3-dimethoxybutane-1,4-diol
CID 119097957
(2S,3S)-2,3-dimethoxybutan-1-ol
CID 130624159
(2R,3R)-4-methoxypentane-1,2,3,5-tetrol
CID 89370053
2,3,4-trimethoxyhexane-1,5-diol
CID 71440340
acetyloxy-[4-(acetyloxymercurio)-2,3-dimethoxybutyl]mercury
CID 16683593
(2R,3R,4S,5R)-5,6-dimethoxyhexane-1,2,3,4-tetrol
CID 88961080
5-hydroxy-2,3,4-trimethoxypentanal
CID 14194048
(2S,3S,4R,5R,6R,7S,8S)-9-methoxy-2,4,6,8-tetramethyldecane-1,3,5,7,10-pentol
CID 134878459
(2R,3R)-2,3-bis(methoxymethoxy)butane-1,4-diol
CID 11063695
4-methoxyhexane-1,2,5-triol
CID 18427201
2-chloro-3-methoxybutane-1,4-diol;3-chloropropan-1-ol
CID 88769479
(1S,2S)-1-[(4R,5R)-5-[(E)-2-iodoethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropane-1,3-diol
CID 46913996

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-2,3-dimethoxybutyl)-iodomercury?
The IUPAC name of (4-hydroxy-2,3-dimethoxybutyl)-iodomercury (CID 6102046) is (4-hydroxy-2,3-dimethoxybutyl)-iodomercury.
What is the SMILES notation for (4-hydroxy-2,3-dimethoxybutyl)-iodomercury?
The canonical SMILES for (4-hydroxy-2,3-dimethoxybutyl)-iodomercury is COC(CO)C(C[Hg]I)OC.
What is the InChIKey of (4-hydroxy-2,3-dimethoxybutyl)-iodomercury?
The InChIKey is NSBRWTUTMCAZBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H13O3.Hg.HI/c1-5(8-2)6(4-7)9-3;;/h5-7H,1,4H2,2-3H3;;1H/q;+1;/p-1.
What are the key properties of (4-hydroxy-2,3-dimethoxybutyl)-iodomercury?
(4-hydroxy-2,3-dimethoxybutyl)-iodomercury has a molecular weight of 460.66 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-2,3-dimethoxybutyl)-iodomercury is sourced from PubChem (CID 6102046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).