[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate

C20H32O6 — CID 58975849

IUPAC[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(O)(CC(OC(=O)OC(C)(C)C)(C3)C1)C2
InChIInChI=1S/C20H32O6/c1-6-13(2)15(21)24-19-8-14-7-18(23,10-19)11-20(9-14,12-19)26-16(22)25-17(3,4)5/h13-14,23H,6-12H2,1-5H3
InChIKeyJOXKZADOIYXFHH-UHFFFAOYSA-N
MW368.47 g/mol
LogP3.73
Rot. Bonds4

About [3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate

[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate (PubChem CID 58975849) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is [3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate
PubChem CID58975849
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(O)(CC(OC(=O)OC(C)(C)C)(C3)C1)C2
InChIInChI=1S/C20H32O6/c1-6-13(2)15(21)24-19-8-14-7-18(23,10-19)11-20(9-14,12-19)26-16(22)25-17(3,4)5/h13-14,23H,6-12H2,1-5H3
InChIKeyJOXKZADOIYXFHH-UHFFFAOYSA-N
XLogP3.73
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
CID 58975868
[3-[2-(1-adamantyl)propan-2-yloxy]-5-hydroxy-1-adamantyl] 2-methylbutanoate
CID 58975853
(1,8-dihydroxy-3-tricyclo[4.3.1.13,8]undecanyl) 2-methylbutanoate
CID 20752223
(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
[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 161255801
tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane
CID 162217763
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
CID 89280319
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;[1,5-dihydroxy-3-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl] 2,2-dimethylbutanoate;[1,5-dihydroxy-3-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl] 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate
CID 161421383
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylhexanoate;(3,5-dihydroxy-1-adamantyl) 2-ethyl-2-methylpentanoate;(3-hydroxy-1-adamantyl) 2-(hydroxymethyl)-2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2-methylbutanoate
CID 90843040

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate?
The IUPAC name of [3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate (CID 58975849) is [3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate.
What is the SMILES notation for [3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate?
The canonical SMILES for [3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate is CCC(C)C(=O)OC12CC3CC(O)(CC(OC(=O)OC(C)(C)C)(C3)C1)C2.
What is the InChIKey of [3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate?
The InChIKey is JOXKZADOIYXFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6/c1-6-13(2)15(21)24-19-8-14-7-18(23,10-19)11-20(9-14,12-19)26-16(22)25-17(3,4)5/h13-14,23H,6-12H2,1-5H3.
What are the key properties of [3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate?
[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate has a molecular weight of 368.47 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate is sourced from PubChem (CID 58975849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).