(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate

C26H42O3 — CID 20743838

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate
SMILESCCC1CC(CC)C2C3CC(CC3C(O)CC(=O)OC3(CC)CC4CCC3C4)C12
InChIInChI=1S/C26H42O3/c1-4-16-10-17(5-2)25-21-12-18(24(16)25)11-20(21)22(27)13-23(28)29-26(6-3)14-15-7-8-19(26)9-15/h15-22,24-25,27H,4-14H2,1-3H3
InChIKeyYPUPIPJDALFDPL-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.59
Rot. Bonds7

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate (PubChem CID 20743838) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate
PubChem CID20743838
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate
SMILESCCC1CC(CC)C2C3CC(CC3C(O)CC(=O)OC3(CC)CC4CCC3C4)C12
InChIInChI=1S/C26H42O3/c1-4-16-10-17(5-2)25-21-12-18(24(16)25)11-20(21)22(27)13-23(28)29-26(6-3)14-15-7-8-19(26)9-15/h15-22,24-25,27H,4-14H2,1-3H3
InChIKeyYPUPIPJDALFDPL-UHFFFAOYSA-N
XLogP5.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-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

Tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 15538967
(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-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate
CID 18336216
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336218
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336219
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate
CID 18336220
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 18336222
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 18336223
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336224
(2-Ethyl-2-adamantyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
CID 18336232
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336233

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate (CID 20743838) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate is CCC1CC(CC)C2C3CC(CC3C(O)CC(=O)OC3(CC)CC4CCC3C4)C12.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate?
The InChIKey is YPUPIPJDALFDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O3/c1-4-16-10-17(5-2)25-21-12-18(24(16)25)11-20(21)22(27)13-23(28)29-26(6-3)14-15-7-8-19(26)9-15/h15-22,24-25,27H,4-14H2,1-3H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate has a molecular weight of 402.62 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-3-hydroxypropanoate is sourced from PubChem (CID 20743838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).