methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate

C13H20O2 — CID 102239853

IUPACmethyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
SMILESCOC(=O)C12CC3C[C@@H](CC[C@@H](C3)C1)C2
InChIInChI=1S/C13H20O2/c1-15-12(14)13-6-9-2-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3/t9-,10+,11?,13?
InChIKeyXNEWPPYQNLJNGO-UYVFGJEYSA-N
MW208.30 g/mol
LogP2.77
Rot. Bonds1

About methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate

methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate (PubChem CID 102239853) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
PubChem CID102239853
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Namemethyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
SMILESCOC(=O)C12CC3C[C@@H](CC[C@@H](C3)C1)C2
InChIInChI=1S/C13H20O2/c1-15-12(14)13-6-9-2-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3/t9-,10+,11?,13?
InChIKeyXNEWPPYQNLJNGO-UYVFGJEYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl tricyclo[5.3.1.04,9]undecane-1-carboxylate
CID 134204201
(1S,5R)-3-methoxycarbonylbicyclo[3.2.1]octane-3-carboxylic acid
CID 165478572
methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146
methyl (3'S,5'S)-spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate
CID 75365645
2-(dimethylamino)ethyl (3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 98097063
2-(dimethylamino)ethyl tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 2836046
2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate
CID 150221469
methyl (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 6427528
methyl 3-ethylbicyclo[3.3.1]nonane-1-carboxylate
CID 123912108
[4-(adamantane-1-carbonyloxy)-1,4-dimethylcyclohexyl] adamantane-1-carboxylate
CID 118563493
2-O-tert-butyl 5-O-methyl (1R,3S)-2-azatricyclo[3.3.1.13,7]decane-2,5-dicarboxylate
CID 175729279
(4,6-dimethoxy-1,3,5-triazin-2-yl) adamantane-1-carboxylate
CID 175927527

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate?
The IUPAC name of methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate (CID 102239853) is methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate.
What is the SMILES notation for methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate?
The canonical SMILES for methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate is COC(=O)C12CC3C[C@@H](CC[C@@H](C3)C1)C2.
What is the InChIKey of methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate?
The InChIKey is XNEWPPYQNLJNGO-UYVFGJEYSA-N. The full InChI is InChI=1S/C13H20O2/c1-15-12(14)13-6-9-2-3-10(7-13)5-11(4-9)8-13/h9-11H,2-8H2,1H3/t9-,10+,11?,13?.
What are the key properties of methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate?
methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carboxylate is sourced from PubChem (CID 102239853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).