2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

C24H38O4 — CID 20587137

IUPAC2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCC(=O)OC(CC(=O)OC(C)(C)C1CC2CCC1C2)C1CC2CC1C(C)C2C
InChIInChI=1S/C24H38O4/c1-13-14(2)19-10-18(13)11-20(19)22(27-15(3)25)12-23(26)28-24(4,5)21-9-16-6-7-17(21)8-16/h13-14,16-22H,6-12H2,1-5H3
InChIKeyYUQFKCAQMWECLO-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.99
Rot. Bonds6

About 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 20587137) has the molecular formula C24H38O4 and a molecular weight of 390.56 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID20587137
Molecular FormulaC24H38O4
Molecular Weight390.56 g/mol
Exact Mass390.28
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCC(=O)OC(CC(=O)OC(C)(C)C1CC2CCC1C2)C1CC2CC1C(C)C2C
InChIInChI=1S/C24H38O4/c1-13-14(2)19-10-18(13)11-20(19)22(27-15(3)25)12-23(26)28-24(4,5)21-9-16-6-7-17(21)8-16/h13-14,16-22H,6-12H2,1-5H3
InChIKeyYUQFKCAQMWECLO-UHFFFAOYSA-N
XLogP4.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate with MolForge

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Related Compounds

Borneol Bornylacetat
CID 129637952
Tert-butyl 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 20587144
Tert-butyl 5-(3-fluoro-2-bicyclo[2.2.1]heptanyl)-6-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 58779914
2,3-Dimethyl-5-[3,3,3-trifluoro-2-methoxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;(3-methoxy-3-oxopropyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 90781442
Bicyclo[2.2.1]heptane;methyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methyl 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoate
CID 91459939
methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 139211791
Methyl 3-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 296923
Di(norborn-2-ylmethyl) adipate
CID 12149422
Di(norborn-2-ylmethyl) sebacate
CID 12149424
(1-Cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336201
(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-hydroxybutanoate
CID 18336205

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (CID 20587137) is 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is CC(=O)OC(CC(=O)OC(C)(C)C1CC2CCC1C2)C1CC2CC1C(C)C2C.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is YUQFKCAQMWECLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4/c1-13-14(2)19-10-18(13)11-20(19)22(27-15(3)25)12-23(26)28-24(4,5)21-9-16-6-7-17(21)8-16/h13-14,16-22H,6-12H2,1-5H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 390.56 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)propan-2-yl 3-acetyloxy-3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 20587137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).