tert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate

C19H28O2 — CID 57380352

IUPACtert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate
SMILESCC1=C2C=CCC[C@H](C)[C@]23C[C@H]1C[C@@H]3C(=O)OC(C)(C)C
InChIInChI=1S/C19H28O2/c1-12-8-6-7-9-15-13(2)14-10-16(19(12,15)11-14)17(20)21-18(3,4)5/h7,9,12,14,16H,6,8,10-11H2,1-5H3/t12-,14+,16+,19+/m0/s1
InChIKeyFATJMKBDFSQISB-WRUATKAJSA-N
MW288.43 g/mol
LogP4.66
Rot. Bonds1

About tert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate

tert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate (PubChem CID 57380352) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is tert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate
PubChem CID57380352
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Nametert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate
SMILESCC1=C2C=CCC[C@H](C)[C@]23C[C@H]1C[C@@H]3C(=O)OC(C)(C)C
InChIInChI=1S/C19H28O2/c1-12-8-6-7-9-15-13(2)14-10-16(19(12,15)11-14)17(20)21-18(3,4)5/h7,9,12,14,16H,6,8,10-11H2,1-5H3/t12-,14+,16+,19+/m0/s1
InChIKeyFATJMKBDFSQISB-WRUATKAJSA-N
XLogP4.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate?
The IUPAC name of tert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate (CID 57380352) is tert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate.
What is the SMILES notation for tert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate?
The canonical SMILES for tert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate is CC1=C2C=CCC[C@H](C)[C@]23C[C@H]1C[C@@H]3C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate?
The InChIKey is FATJMKBDFSQISB-WRUATKAJSA-N. The full InChI is InChI=1S/C19H28O2/c1-12-8-6-7-9-15-13(2)14-10-16(19(12,15)11-14)17(20)21-18(3,4)5/h7,9,12,14,16H,6,8,10-11H2,1-5H3/t12-,14+,16+,19+/m0/s1.
What are the key properties of tert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate?
tert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate has a molecular weight of 288.43 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2S,9R,11S)-2,8-dimethyltricyclo[7.2.1.01,7]dodeca-5,7-diene-11-carboxylate is sourced from PubChem (CID 57380352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).