(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate

C20H34O4 — CID 123790866

IUPAC(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate
SMILESCCCC(C)(C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C20H34O4/c1-6-7-17(5,16(2,3)4)15(21)24-20-10-14-8-18(22,12-20)11-19(23,9-14)13-20/h14,22-23H,6-13H2,1-5H3
InChIKeyCQTOLJFFVJMCOI-UHFFFAOYSA-N
MW338.49 g/mol
LogP3.58
Rot. Bonds4

About (3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate

(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate (PubChem CID 123790866) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate.

Molecular Properties

Compound Name(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate
PubChem CID123790866
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate
SMILESCCCC(C)(C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(C)(C)C
InChIInChI=1S/C20H34O4/c1-6-7-17(5,16(2,3)4)15(21)24-20-10-14-8-18(22,12-20)11-19(23,9-14)13-20/h14,22-23H,6-13H2,1-5H3
InChIKeyCQTOLJFFVJMCOI-UHFFFAOYSA-N
XLogP3.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
(3-cyano-5-hydroxy-1-adamantyl) 2-methyl-2-(trifluoromethyl)butanoate
CID 21063648
[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58031130
[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate
CID 71189000
(3-hydroxy-1-adamantyl) 2,3,4,5,6,7,8,9,10,11,12,13,14,15-tetradecaethyl-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,16-hexadecamethyloctadecanoate
CID 123813247
(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
[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
(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-O-(3,5-dihydroxy-1-adamantyl) 5-O-[3-[(2-methylpropan-2-yl)oxycarbonyl]-1-adamantyl] 4-ethyl-2,2,4-trimethylpentanedioate
CID 20622099
(3-hydroxy-1-adamantyl) 2-methyl-2-(methylamino)butanoate
CID 130207603
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate?
The IUPAC name of (3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate (CID 123790866) is (3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate.
What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate?
The canonical SMILES for (3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate is CCCC(C)(C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2)C(C)(C)C.
What is the InChIKey of (3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate?
The InChIKey is CQTOLJFFVJMCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-6-7-17(5,16(2,3)4)15(21)24-20-10-14-8-18(22,12-20)11-19(23,9-14)13-20/h14,22-23H,6-13H2,1-5H3.
What are the key properties of (3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate?
(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate has a molecular weight of 338.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate is sourced from PubChem (CID 123790866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).