tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate

C16H22O2 — CID 155973289

IUPACtert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C2C3CC4C5CC(C42)C1C53
InChIInChI=1S/C16H22O2/c1-16(2,3)18-15(17)14-12-8-4-6-7-5-9(10(6)12)13(14)11(7)8/h6-14H,4-5H2,1-3H3
InChIKeyMYFRZFAVAZILOM-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.72
Rot. Bonds1

About tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate

tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate (PubChem CID 155973289) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate
PubChem CID155973289
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Nametert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1C2C3CC4C5CC(C42)C1C53
InChIInChI=1S/C16H22O2/c1-16(2,3)18-15(17)14-12-8-4-6-7-5-9(10(6)12)13(14)11(7)8/h6-14H,4-5H2,1-3H3
InChIKeyMYFRZFAVAZILOM-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516
4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 53488450
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153
ditert-butyl tricyclo[4.2.1.02,5]nonane-3,4-dicarboxylate
CID 129175515
15-O-tert-butyl 16-O-methyl 19-oxaoctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-6-ene-15,16-dicarboxylate
CID 139828982
tert-butyl 5-hydroxytetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 139892607
(1S,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid
CID 98126025
(1R,2R,3S,5R,6R,8R,9R,10S)-pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylic acid
CID 98126024
dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013

Frequently Asked Questions

What is the IUPAC name of tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate?
The IUPAC name of tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate (CID 155973289) is tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate.
What is the SMILES notation for tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate?
The canonical SMILES for tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate is CC(C)(C)OC(=O)C1C2C3CC4C5CC(C42)C1C53.
What is the InChIKey of tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate?
The InChIKey is MYFRZFAVAZILOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-16(2,3)18-15(17)14-12-8-4-6-7-5-9(10(6)12)13(14)11(7)8/h6-14H,4-5H2,1-3H3.
What are the key properties of tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate?
tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate has a molecular weight of 246.35 g/mol, XLogP of 2.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate is sourced from PubChem (CID 155973289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).