[(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate

C22H30O2 — CID 102443579

IUPAC[(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate
SMILESCCCC[C@@]12C[C@H]3C[C@@](OC(C)=O)(C1)C[C@](c1ccccc1)(C3)C2
InChIInChI=1S/C22H30O2/c1-3-4-10-20-11-18-12-21(14-20,19-8-6-5-7-9-19)16-22(13-18,15-20)24-17(2)23/h5-9,18H,3-4,10-16H2,1-2H3/t18-,20+,21+,22-/m1/s1
InChIKeyZLIVZANQQXRZSN-RYFAJOAYSA-N
MW326.48 g/mol
LogP5.40
Rot. Bonds5

About [(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate

[(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate (PubChem CID 102443579) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is [(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate.

Molecular Properties

Compound Name[(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate
PubChem CID102443579
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name[(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate
SMILESCCCC[C@@]12C[C@H]3C[C@@](OC(C)=O)(C1)C[C@](c1ccccc1)(C3)C2
InChIInChI=1S/C22H30O2/c1-3-4-10-20-11-18-12-21(14-20,19-8-6-5-7-9-19)16-22(13-18,15-20)24-17(2)23/h5-9,18H,3-4,10-16H2,1-2H3/t18-,20+,21+,22-/m1/s1
InChIKeyZLIVZANQQXRZSN-RYFAJOAYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Phenyl-1-adamantanecarboxylic acid
CID 37791
Orf 8511
CID 198281
(3-Phenyl-1-adamantyl)acetic acid
CID 2771107
[(Z)-1-(1-adamantyl)-2-benzylsulfanylethenyl] acetate
CID 164686680
1-Adamantyl cinnamate
CID 4049970
[5-Methyl-2-(2-phenylpropan-2-yl)cyclohexyl] acetate
CID 85187126
1-Adamantyl 2-phenylacetate
CID 85810234
Acetic acid 4-(4-fluoro-phenyl)-bicyclo[2.2.2]oct-1-yl ester
CID 21730466
Trifluoroacetic acid, 4-phenyladamantan-2-yl ester
CID 610824
[3-(4-Methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57802183
[3-(4-Methylphenyl)-1-adamantyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57802184
1,1-Difluoro-2-[[3-(4-methylphenyl)-1-adamantyl]oxy]-2-oxoethanesulfonate
CID 58021655

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate?
The IUPAC name of [(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate (CID 102443579) is [(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate.
What is the SMILES notation for [(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate?
The canonical SMILES for [(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate is CCCC[C@@]12C[C@H]3C[C@@](OC(C)=O)(C1)C[C@](c1ccccc1)(C3)C2.
What is the InChIKey of [(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate?
The InChIKey is ZLIVZANQQXRZSN-RYFAJOAYSA-N. The full InChI is InChI=1S/C22H30O2/c1-3-4-10-20-11-18-12-21(14-20,19-8-6-5-7-9-19)16-22(13-18,15-20)24-17(2)23/h5-9,18H,3-4,10-16H2,1-2H3/t18-,20+,21+,22-/m1/s1.
What are the key properties of [(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate?
[(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate has a molecular weight of 326.48 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5S,7R)-3-butyl-5-phenyl-1-adamantyl] acetate is sourced from PubChem (CID 102443579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).