methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate

C13H18O2 — CID 102002807

IUPACmethyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate
SMILESCOC(=O)C1=C2C[C@@H]3CC(C1)C[C@H](C2)C3
InChIInChI=1S/C13H18O2/c1-15-13(14)12-7-10-3-8-2-9(4-10)6-11(12)5-8/h8-10H,2-7H2,1H3/t8-,9+,10?
InChIKeyPOAJFIAPPXSGNY-ULKQDVFKSA-N
MW206.28 g/mol
LogP2.69
Rot. Bonds1

About methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate

methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate (PubChem CID 102002807) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate
PubChem CID102002807
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Namemethyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate
SMILESCOC(=O)C1=C2C[C@@H]3CC(C1)C[C@H](C2)C3
InChIInChI=1S/C13H18O2/c1-15-13(14)12-7-10-3-8-2-9(4-10)6-11(12)5-8/h8-10H,2-7H2,1H3/t8-,9+,10?
InChIKeyPOAJFIAPPXSGNY-ULKQDVFKSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate?
The IUPAC name of methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate (CID 102002807) is methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate?
The canonical SMILES for methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate is COC(=O)C1=C2C[C@@H]3CC(C1)C[C@H](C2)C3.
What is the InChIKey of methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate?
The InChIKey is POAJFIAPPXSGNY-ULKQDVFKSA-N. The full InChI is InChI=1S/C13H18O2/c1-15-13(14)12-7-10-3-8-2-9(4-10)6-11(12)5-8/h8-10H,2-7H2,1H3/t8-,9+,10?.
What are the key properties of methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate?
methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate has a molecular weight of 206.28 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,8R)-tricyclo[4.3.1.13,8]undec-3-ene-4-carboxylate is sourced from PubChem (CID 102002807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).