methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate

C16H24O2 — CID 162960156

IUPACmethyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
SMILESCOC(=O)[C@]12CC[C@H](C)[C@]13CCC[C@]3(C)C=C2C
InChIInChI=1S/C16H24O2/c1-11-6-9-15(13(17)18-4)12(2)10-14(3)7-5-8-16(11,14)15/h10-11H,5-9H2,1-4H3/t11-,14+,15+,16-/m0/s1
InChIKeyTVCZZGHOJYZDQA-SRMUXQRQSA-N
MW248.37 g/mol
LogP3.71
Rot. Bonds1

About methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate

methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate (PubChem CID 162960156) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
PubChem CID162960156
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namemethyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
SMILESCOC(=O)[C@]12CC[C@H](C)[C@]13CCC[C@]3(C)C=C2C
InChIInChI=1S/C16H24O2/c1-11-6-9-15(13(17)18-4)12(2)10-14(3)7-5-8-16(11,14)15/h10-11H,5-9H2,1-4H3/t11-,14+,15+,16-/m0/s1
InChIKeyTVCZZGHOJYZDQA-SRMUXQRQSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate?
The IUPAC name of methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate (CID 162960156) is methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate.
What is the SMILES notation for methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate?
The canonical SMILES for methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate is COC(=O)[C@]12CC[C@H](C)[C@]13CCC[C@]3(C)C=C2C.
What is the InChIKey of methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate?
The InChIKey is TVCZZGHOJYZDQA-SRMUXQRQSA-N. The full InChI is InChI=1S/C16H24O2/c1-11-6-9-15(13(17)18-4)12(2)10-14(3)7-5-8-16(11,14)15/h10-11H,5-9H2,1-4H3/t11-,14+,15+,16-/m0/s1.
What are the key properties of methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate?
methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate has a molecular weight of 248.37 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate is sourced from PubChem (CID 162960156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).