3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one

C21H34O3 — CID 20608198

IUPAC3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one
SMILESCCC1CC(CC)C2C3CC(CC3C(O)(CC)C3CCOC3=O)C12
InChIInChI=1S/C21H34O3/c1-4-12-9-13(5-2)19-15-10-14(18(12)19)11-17(15)21(23,6-3)16-7-8-24-20(16)22/h12-19,23H,4-11H2,1-3H3
InChIKeyNJLKVLNCNKNGOU-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.04
Rot. Bonds5

About 3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one

3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one (PubChem CID 20608198) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is 3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one.

Molecular Properties

Compound Name3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one
PubChem CID20608198
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one
SMILESCCC1CC(CC)C2C3CC(CC3C(O)(CC)C3CCOC3=O)C12
InChIInChI=1S/C21H34O3/c1-4-12-9-13(5-2)19-15-10-14(18(12)19)11-17(15)21(23,6-3)16-7-8-24-20(16)22/h12-19,23H,4-11H2,1-3H3
InChIKeyNJLKVLNCNKNGOU-UHFFFAOYSA-N
XLogP4.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one with MolForge

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Related Compounds

[(2,4-Diethylcyclopentyl)-(2-oxooxolan-3-yl)methyl] 2,2,2-trifluoroacetate;3-[(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-hydroxymethyl]oxolan-2-one
CID 91389927
Tert-butyl 5-[2,5-dioxo-4-[1-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethyl]oxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 145852328
(1-Cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336201
(1-Ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336205
(1-Ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336206
(4-Hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336230
(1-Ethylcyclopentyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
CID 18336236
(1-Ethylcyclohexyl) 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxypropanoate
CID 18336237
Tert-butyl 3-hydroxy-3-[5-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate
CID 18684349
Tert-butyl 3-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-3-hydroxybutanoate
CID 20587123
Tert-butyl 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate
CID 20587125
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 20587127

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one?
The IUPAC name of 3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one (CID 20608198) is 3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one.
What is the SMILES notation for 3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one?
The canonical SMILES for 3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one is CCC1CC(CC)C2C3CC(CC3C(O)(CC)C3CCOC3=O)C12.
What is the InChIKey of 3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one?
The InChIKey is NJLKVLNCNKNGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-4-12-9-13(5-2)19-15-10-14(18(12)19)11-17(15)21(23,6-3)16-7-8-24-20(16)22/h12-19,23H,4-11H2,1-3H3.
What are the key properties of 3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one?
3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one has a molecular weight of 334.50 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-1-hydroxypropyl]oxolan-2-one is sourced from PubChem (CID 20608198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).