(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate

C17H26O5 — CID 58975868

IUPAC(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(O)(CC(OC(C)=O)(C3)C1)C2
InChIInChI=1S/C17H26O5/c1-4-11(2)14(19)22-17-7-13-5-15(20,9-17)8-16(6-13,10-17)21-12(3)18/h11,13,20H,4-10H2,1-3H3
InChIKeyQNDWLEATJZYTFF-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.35
Rot. Bonds4

About (3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate

(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate (PubChem CID 58975868) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate.

Molecular Properties

Compound Name(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
PubChem CID58975868
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC12CC3CC(O)(CC(OC(C)=O)(C3)C1)C2
InChIInChI=1S/C17H26O5/c1-4-11(2)14(19)22-17-7-13-5-15(20,9-17)8-16(6-13,10-17)21-12(3)18/h11,13,20H,4-10H2,1-3H3
InChIKeyQNDWLEATJZYTFF-UHFFFAOYSA-N
XLogP2.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate
CID 58975849
(1,8-dihydroxy-3-tricyclo[4.3.1.13,8]undecanyl) 2-methylbutanoate
CID 20752223
[3-[2-(1-adamantyl)propan-2-yloxy]-5-hydroxy-1-adamantyl] 2-methylbutanoate
CID 58975853
(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
(3,5-diacetyloxy-1-adamantyl) acetate
CID 14789836
[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-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
CID 148916900
tert-butyl 3-methyl-5-(2-methylbutanoyloxy)adamantane-1-carboxylate;ethyl acetate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;methane
CID 162217763
(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-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate?
The IUPAC name of (3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate (CID 58975868) is (3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate.
What is the SMILES notation for (3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate?
The canonical SMILES for (3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate is CCC(C)C(=O)OC12CC3CC(O)(CC(OC(C)=O)(C3)C1)C2.
What is the InChIKey of (3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate?
The InChIKey is QNDWLEATJZYTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5/c1-4-11(2)14(19)22-17-7-13-5-15(20,9-17)8-16(6-13,10-17)21-12(3)18/h11,13,20H,4-10H2,1-3H3.
What are the key properties of (3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate?
(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate has a molecular weight of 310.39 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate is sourced from PubChem (CID 58975868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).