[(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate

C22H28O2 — CID 100916650

IUPAC[(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate
SMILESC=C1[C@@H]2CC[C@]3([C@@H](C)CC[C@H]3C2(C)C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H28O2/c1-14-10-11-18-21(3,4)17-12-13-22(14,18)19(15(17)2)24-20(23)16-8-6-5-7-9-16/h5-9,14,17-19H,2,10-13H2,1,3-4H3/t14-,17-,18-,19-,22+/m0/s1
InChIKeyNHZFYVAXUDGUEH-UUIKUFGASA-N
MW324.46 g/mol
LogP5.25
Rot. Bonds2

About [(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate

[(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate (PubChem CID 100916650) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is [(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate.

Molecular Properties

Compound Name[(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate
PubChem CID100916650
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name[(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate
SMILESC=C1[C@@H]2CC[C@]3([C@@H](C)CC[C@H]3C2(C)C)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H28O2/c1-14-10-11-18-21(3,4)17-12-13-22(14,18)19(15(17)2)24-20(23)16-8-6-5-7-9-16/h5-9,14,17-19H,2,10-13H2,1,3-4H3/t14-,17-,18-,19-,22+/m0/s1
InChIKeyNHZFYVAXUDGUEH-UUIKUFGASA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.46
LogP ≤ 55.25
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 [(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate?
The IUPAC name of [(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate (CID 100916650) is [(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate.
What is the SMILES notation for [(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate?
The canonical SMILES for [(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate is C=C1[C@@H]2CC[C@]3([C@@H](C)CC[C@H]3C2(C)C)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate?
The InChIKey is NHZFYVAXUDGUEH-UUIKUFGASA-N. The full InChI is InChI=1S/C22H28O2/c1-14-10-11-18-21(3,4)17-12-13-22(14,18)19(15(17)2)24-20(23)16-8-6-5-7-9-16/h5-9,14,17-19H,2,10-13H2,1,3-4H3/t14-,17-,18-,19-,22+/m0/s1.
What are the key properties of [(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate?
[(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate has a molecular weight of 324.46 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5S,7R,9S)-2,6,6-trimethyl-8-methylidene-9-tricyclo[5.2.2.01,5]undecanyl] benzoate is sourced from PubChem (CID 100916650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).