[3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate

C23H39IO5 — CID 130411685

IUPAC[3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC12CC3(C(C)(C)O)CC(C(C)(C)O)(C1)CC(C(C)(C)O)(C2)C3
InChIInChI=1S/C23H39IO5/c1-8-15(24)16(25)29-23-12-20(17(2,3)26)9-21(13-23,18(4,5)27)11-22(10-20,14-23)19(6,7)28/h15,26-28H,8-14H2,1-7H3
InChIKeyAPBFCPOXMJZNPS-UHFFFAOYSA-N
MW522.46 g/mol
LogP4.14
Rot. Bonds6

About [3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate

[3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate (PubChem CID 130411685) has the molecular formula C23H39IO5 and a molecular weight of 522.46 g/mol. Its IUPAC name is [3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate.

Molecular Properties

Compound Name[3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate
PubChem CID130411685
Molecular FormulaC23H39IO5
Molecular Weight522.46 g/mol
Exact Mass522.18
IUPAC Name[3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate
SMILESCCC(I)C(=O)OC12CC3(C(C)(C)O)CC(C(C)(C)O)(C1)CC(C(C)(C)O)(C2)C3
InChIInChI=1S/C23H39IO5/c1-8-15(24)16(25)29-23-12-20(17(2,3)26)9-21(13-23,18(4,5)27)11-22(10-20,14-23)19(6,7)28/h15,26-28H,8-14H2,1-7H3
InChIKeyAPBFCPOXMJZNPS-UHFFFAOYSA-N
XLogP4.14
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 54.14
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-trihydroxy-1-adamantyl) 2-iodobutanoate
CID 129121576
(3,7-dihydroxy-7-methyl-5-tricyclo[3.3.1.01,3]nonanyl) 2-iodobutanoate
CID 146965924
[1-(2-methylbutan-2-yl)cyclohexyl] 2-iodobutanoate
CID 126664053
2-(1-adamantyl)butan-2-yl 2-iodobutanoate
CID 134565470
(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-yl] 2-iodobutanoate
CID 126552258
[1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 2-iodobutanoate
CID 129168334
[4-(3-hydroxypentan-3-yl)cyclohexyl] 2-iodobutanoate
CID 129121918
[1-[1,1,1,3,3,3-hexafluoro-2-(2-methylpropanoyloxy)propan-2-yl]cyclohexyl] 2-iodobutanoate
CID 155096352
[2-(hydroxymethyl)-2-adamantyl]methyl 2-iodobutanoate
CID 129121870
2-cyclohexylbutan-2-yl 2-iodobutanoate
CID 134565455
(2-methyl-2-adamantyl)methoxymethyl 2-iodobutanoate
CID 129168313

Frequently Asked Questions

What is the IUPAC name of [3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate?
The IUPAC name of [3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate (CID 130411685) is [3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate.
What is the SMILES notation for [3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate?
The canonical SMILES for [3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate is CCC(I)C(=O)OC12CC3(C(C)(C)O)CC(C(C)(C)O)(C1)CC(C(C)(C)O)(C2)C3.
What is the InChIKey of [3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate?
The InChIKey is APBFCPOXMJZNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39IO5/c1-8-15(24)16(25)29-23-12-20(17(2,3)26)9-21(13-23,18(4,5)27)11-22(10-20,14-23)19(6,7)28/h15,26-28H,8-14H2,1-7H3.
What are the key properties of [3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate?
[3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate has a molecular weight of 522.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5,7-tris(2-hydroxypropan-2-yl)-1-adamantyl] 2-iodobutanoate is sourced from PubChem (CID 130411685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).