4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid

C7H13IO6 — CID 121300839

IUPAC4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid
SMILESCOC(C(I)C(=O)O)C(O)C(O)CO
InChIInChI=1S/C7H13IO6/c1-14-6(4(8)7(12)13)5(11)3(10)2-9/h3-6,9-11H,2H2,1H3,(H,12,13)
InChIKeyNSBYLULKNAUJFP-UHFFFAOYSA-N
MW320.08 g/mol
LogP-1.40
Rot. Bonds6

About 4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid

4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid (PubChem CID 121300839) has the molecular formula C7H13IO6 and a molecular weight of 320.08 g/mol. Its IUPAC name is 4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid.

Molecular Properties

Compound Name4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid
PubChem CID121300839
Molecular FormulaC7H13IO6
Molecular Weight320.08 g/mol
Exact Mass319.98
IUPAC Name4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid
SMILESCOC(C(I)C(=O)O)C(O)C(O)CO
InChIInChI=1S/C7H13IO6/c1-14-6(4(8)7(12)13)5(11)3(10)2-9/h3-6,9-11H,2H2,1H3,(H,12,13)
InChIKeyNSBYLULKNAUJFP-UHFFFAOYSA-N
XLogP-1.40
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.08
LogP ≤ 5-1.40
H-Bond Donors ≤ 54
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)-4-methoxyhexane-1,2,3,5,6-pentol
CID 22214433
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(3R,4R,5R)-4,5,6-trihydroxy-3-methoxyhexan-2-one
CID 21307661
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
2-aminopropanoic acid;hexane-1,2,3,4,5,6-hexol
CID 174331247
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid
CID 88618861
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
(2S,3S,4R)-5,5-dimethoxypentane-1,2,3,4-tetrol
CID 148549371
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(2R,3R)-4-methoxypentane-1,2,3,5-tetrol
CID 89370053
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid?
The IUPAC name of 4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid (CID 121300839) is 4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid.
What is the SMILES notation for 4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid?
The canonical SMILES for 4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid is COC(C(I)C(=O)O)C(O)C(O)CO.
What is the InChIKey of 4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid?
The InChIKey is NSBYLULKNAUJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IO6/c1-14-6(4(8)7(12)13)5(11)3(10)2-9/h3-6,9-11H,2H2,1H3,(H,12,13).
What are the key properties of 4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid?
4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid has a molecular weight of 320.08 g/mol, XLogP of -1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trihydroxy-2-iodo-3-methoxyhexanoic acid is sourced from PubChem (CID 121300839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).