[(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate

C17H26O2 — CID 163050099

IUPAC[(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@]23CCC[C@]12C(C)=CC3(C)C
InChIInChI=1S/C17H26O2/c1-12-10-15(3,4)16-7-5-8-17(12,16)14(6-9-16)11-19-13(2)18/h10,14H,5-9,11H2,1-4H3/t14-,16-,17-/m0/s1
InChIKeyMBPGMPUGXJNLPD-XIRDDKMYSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds2

About [(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate

[(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate (PubChem CID 163050099) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is [(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate
PubChem CID163050099
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name[(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate
SMILESCC(=O)OC[C@@H]1CC[C@]23CCC[C@]12C(C)=CC3(C)C
InChIInChI=1S/C17H26O2/c1-12-10-15(3,4)16-7-5-8-17(12,16)14(6-9-16)11-19-13(2)18/h10,14H,5-9,11H2,1-4H3/t14-,16-,17-/m0/s1
InChIKeyMBPGMPUGXJNLPD-XIRDDKMYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate?
The IUPAC name of [(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate (CID 163050099) is [(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate.
What is the SMILES notation for [(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate?
The canonical SMILES for [(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate is CC(=O)OC[C@@H]1CC[C@]23CCC[C@]12C(C)=CC3(C)C.
What is the InChIKey of [(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate?
The InChIKey is MBPGMPUGXJNLPD-XIRDDKMYSA-N. The full InChI is InChI=1S/C17H26O2/c1-12-10-15(3,4)16-7-5-8-17(12,16)14(6-9-16)11-19-13(2)18/h10,14H,5-9,11H2,1-4H3/t14-,16-,17-/m0/s1.
What are the key properties of [(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate?
[(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate has a molecular weight of 262.39 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl]methyl acetate is sourced from PubChem (CID 163050099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).