2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid

C12H17IO4 — CID 176847813

IUPAC2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid
SMILESO=C(O)COC12CC3CC(O)(CC(I)(C3)C1)C2
InChIInChI=1S/C12H17IO4/c13-10-1-8-2-11(16,5-10)7-12(3-8,6-10)17-4-9(14)15/h8,16H,1-7H2,(H,14,15)
InChIKeyZNMCSIHOZLWYDP-UHFFFAOYSA-N
MW352.17 g/mol
LogP1.73
Rot. Bonds3

About 2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid

2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid (PubChem CID 176847813) has the molecular formula C12H17IO4 and a molecular weight of 352.17 g/mol. Its IUPAC name is 2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid
PubChem CID176847813
Molecular FormulaC12H17IO4
Molecular Weight352.17 g/mol
Exact Mass352.02
IUPAC Name2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid
SMILESO=C(O)COC12CC3CC(O)(CC(I)(C3)C1)C2
InChIInChI=1S/C12H17IO4/c13-10-1-8-2-11(16,5-10)7-12(3-8,6-10)17-4-9(14)15/h8,16H,1-7H2,(H,14,15)
InChIKeyZNMCSIHOZLWYDP-UHFFFAOYSA-N
XLogP1.73
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxyadamantane-1,3-diol
CID 71086173
2,2-difluoropropyl 3-hydroxy-5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate
CID 58264703
[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
CID 58264717
2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid
CID 129061874
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
2,2-difluoropropyl 3-hydroxy-5-methoxyadamantane-1-carboxylate
CID 58341536
[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58031130
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
(3,5-dihydroxy-1-adamantyl) prop-2-enoate;yttrium
CID 58325681
[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 58165641
(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate
CID 123790866
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid?
The IUPAC name of 2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid (CID 176847813) is 2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid.
What is the SMILES notation for 2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid?
The canonical SMILES for 2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid is O=C(O)COC12CC3CC(O)(CC(I)(C3)C1)C2.
What is the InChIKey of 2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid?
The InChIKey is ZNMCSIHOZLWYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IO4/c13-10-1-8-2-11(16,5-10)7-12(3-8,6-10)17-4-9(14)15/h8,16H,1-7H2,(H,14,15).
What are the key properties of 2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid?
2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid has a molecular weight of 352.17 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-5-iodo-1-adamantyl)oxy]acetic acid is sourced from PubChem (CID 176847813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).