(3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate

C14H21IO5 — CID 129121576

IUPAC(3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate
SMILESCCC(I)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C14H21IO5/c1-2-9(15)10(16)20-14-6-11(17)3-12(18,7-14)5-13(19,4-11)8-14/h9,17-19H,2-8H2,1H3
InChIKeyIMLDAWMGBKARNM-UHFFFAOYSA-N
MW396.22 g/mol
LogP1.06
Rot. Bonds3

About (3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate

(3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate (PubChem CID 129121576) has the molecular formula C14H21IO5 and a molecular weight of 396.22 g/mol. Its IUPAC name is (3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate.

Molecular Properties

Compound Name(3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate
PubChem CID129121576
Molecular FormulaC14H21IO5
Molecular Weight396.22 g/mol
Exact Mass396.04
IUPAC Name(3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate
SMILESCCC(I)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C14H21IO5/c1-2-9(15)10(16)20-14-6-11(17)3-12(18,7-14)5-13(19,4-11)8-14/h9,17-19H,2-8H2,1H3
InChIKeyIMLDAWMGBKARNM-UHFFFAOYSA-N
XLogP1.06
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 51.06
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

[3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate
CID 130411685
(3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate
CID 146965924
(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
[1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate
CID 126664053
(1,8-dihydroxy-3-tricyclo[4.3.1.13,8]undecanyl) 2-methylbutanoate
CID 20752223
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
1,2-bis(1-hydroxycyclopentyl)ethyl 2-iodobutanoate
CID 129121555
[2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate
CID 129121870
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
CID 58975868
(2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate
CID 129168313

Frequently Asked Questions

What is the IUPAC name of (3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate?
The IUPAC name of (3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate (CID 129121576) is (3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate.
What is the SMILES notation for (3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate?
The canonical SMILES for (3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate is CCC(I)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of (3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate?
The InChIKey is IMLDAWMGBKARNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IO5/c1-2-9(15)10(16)20-14-6-11(17)3-12(18,7-14)5-13(19,4-11)8-14/h9,17-19H,2-8H2,1H3.
What are the key properties of (3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate?
(3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate has a molecular weight of 396.22 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,7-trihydroxy-1-adamantyl) 2-iodobutanoate is sourced from PubChem (CID 129121576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).