[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate

C20H32O6 — CID 71189000

IUPAC[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate
SMILESCCC(C)(C)CCC(=O)OCC(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C20H32O6/c1-4-17(2,3)6-5-15(21)25-10-16(22)26-20-9-14-7-18(23,12-20)11-19(24,8-14)13-20/h14,23-24H,4-13H2,1-3H3
InChIKeyIGDKQVPMVAKJBH-UHFFFAOYSA-N
MW368.47 g/mol
LogP2.49
Rot. Bonds7

About [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate

[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate (PubChem CID 71189000) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate.

Molecular Properties

Compound Name[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate
PubChem CID71189000
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate
SMILESCCC(C)(C)CCC(=O)OCC(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2
InChIInChI=1S/C20H32O6/c1-4-17(2,3)6-5-15(21)25-10-16(22)26-20-9-14-7-18(23,12-20)11-19(24,8-14)13-20/h14,23-24H,4-13H2,1-3H3
InChIKeyIGDKQVPMVAKJBH-UHFFFAOYSA-N
XLogP2.49
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[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
CID 18336296
(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate
CID 123790866
2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethanesulfonic acid
CID 129061874
tert-butyl 3-(2-aminoacetyl)oxy-5-hydroxyadamantane-1-carboxylate
CID 118879369
(3-hydroxy-5-methoxy-1-adamantyl) 2-methylbutanoate
CID 58975850
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl] 2-methylbutanoate
CID 58975849
5-ethoxyadamantane-1,3-diol
CID 71086173
[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58031130
(3-acetyloxy-5-hydroxy-1-adamantyl) 2-methylbutanoate
CID 58975868
[3-(2-chloroacetyl)oxy-5-hydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 58165641

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate?
The IUPAC name of [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate (CID 71189000) is [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate.
What is the SMILES notation for [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate?
The canonical SMILES for [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate is CCC(C)(C)CCC(=O)OCC(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.
What is the InChIKey of [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate?
The InChIKey is IGDKQVPMVAKJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O6/c1-4-17(2,3)6-5-15(21)25-10-16(22)26-20-9-14-7-18(23,12-20)11-19(24,8-14)13-20/h14,23-24H,4-13H2,1-3H3.
What are the key properties of [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate?
[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate has a molecular weight of 368.47 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4,4-dimethylhexanoate is sourced from PubChem (CID 71189000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).