tert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate

C24H38O5 — CID 20608197

IUPACtert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate
SMILESCCC1CC(CC)C2C3CC(CC3C(OC(=O)OC(C)(C)C)C3CCOC3=O)C12
InChIInChI=1S/C24H38O5/c1-6-13-10-14(7-2)20-17-11-15(19(13)20)12-18(17)21(16-8-9-27-22(16)25)28-23(26)29-24(3,4)5/h13-21H,6-12H2,1-5H3
InChIKeyDFDMGYOHUXNCDK-UHFFFAOYSA-N
MW406.56 g/mol
LogP5.21
Rot. Bonds5

About tert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate

tert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate (PubChem CID 20608197) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is tert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate.

Molecular Properties

Compound Nametert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate
PubChem CID20608197
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Nametert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate
SMILESCCC1CC(CC)C2C3CC(CC3C(OC(=O)OC(C)(C)C)C3CCOC3=O)C12
InChIInChI=1S/C24H38O5/c1-6-13-10-14(7-2)20-17-11-15(19(13)20)12-18(17)21(16-8-9-27-22(16)25)28-23(26)29-24(3,4)5/h13-21H,6-12H2,1-5H3
InChIKeyDFDMGYOHUXNCDK-UHFFFAOYSA-N
XLogP5.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate?
The IUPAC name of tert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate (CID 20608197) is tert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate.
What is the SMILES notation for tert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate?
The canonical SMILES for tert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate is CCC1CC(CC)C2C3CC(CC3C(OC(=O)OC(C)(C)C)C3CCOC3=O)C12.
What is the InChIKey of tert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate?
The InChIKey is DFDMGYOHUXNCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O5/c1-6-13-10-14(7-2)20-17-11-15(19(13)20)12-18(17)21(16-8-9-27-22(16)25)28-23(26)29-24(3,4)5/h13-21H,6-12H2,1-5H3.
What are the key properties of tert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate?
tert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate has a molecular weight of 406.56 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(3,5-diethyl-8-tricyclo[5.2.1.02,6]decanyl)-(2-oxooxolan-3-yl)methyl] carbonate is sourced from PubChem (CID 20608197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).