(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate

C24H38O3 — CID 18336215

IUPAC(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
SMILESCCC1(OC(=O)CC(O)C2CC3CC2C(C)C3C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H38O3/c1-4-24(18-6-15-5-16(8-18)9-19(24)7-15)27-23(26)12-22(25)21-11-17-10-20(21)14(3)13(17)2/h13-22,25H,4-12H2,1-3H3
InChIKeyZGSNCOZALBTABS-UHFFFAOYSA-N
MW374.57 g/mol
LogP4.81
Rot. Bonds5

About (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate

(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate (PubChem CID 18336215) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
PubChem CID18336215
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
SMILESCCC1(OC(=O)CC(O)C2CC3CC2C(C)C3C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H38O3/c1-4-24(18-6-15-5-16(8-18)9-19(24)7-15)27-23(26)12-22(25)21-11-17-10-20(21)14(3)13(17)2/h13-22,25H,4-12H2,1-3H3
InChIKeyZGSNCOZALBTABS-UHFFFAOYSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate 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

(2-Methyl-2-adamantyl) 2-methyl-4-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate
CID 23542947
2-[1-(Adamantane-1-carbonyloxy)cyclohexyl]-2,2-difluoroacetate;3-(2-adamantyl)-2,2-difluoro-3-hydroxypropanoate;3-(2-adamantyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;3-(2-bicyclo[2.2.1]heptanyl)-3-(2,2-dimethylpropanoyloxy)-2,2-difluoropropanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;2-[2-(2,2-dimethylpropanoyloxy)-2-adamantyl]-2,2-difluoroacetate;2-[1-(2,2-dimethylpropanoyloxy)cyclohexyl]-2,2-difluoroacetate
CID 158048343
(4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-[(4R)-4-[(3R,5R,10S,12S,13R,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 54021974
(1-Ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336204
(1-Ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336206
(2-Ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336214
(2-Ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
CID 18336232
(1-Ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
CID 18336237
(2-Methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336287
[1-(2-Bicyclo[2.2.1]heptanyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] adamantane-1-carboxylate
CID 18684322
Tert-butyl 3-[2-(1-adamantyl)acetyl]oxy-3-(2-bicyclo[2.2.1]heptanyl)propanoate
CID 18684344
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 20587128

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate (CID 18336215) is (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate is CCC1(OC(=O)CC(O)C2CC3CC2C(C)C3C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
The InChIKey is ZGSNCOZALBTABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-4-24(18-6-15-5-16(8-18)9-19(24)7-15)27-23(26)12-22(25)21-11-17-10-20(21)14(3)13(17)2/h13-22,25H,4-12H2,1-3H3.
What are the key properties of (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate has a molecular weight of 374.57 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate is sourced from PubChem (CID 18336215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).