[(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate

C17H22O3 — CID 102247252

IUPAC[(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate
SMILESCC1=CC(OC(=O)C(C)(C)C)=C2CCC[C@]23C=C[C@H]1O3
InChIInChI=1S/C17H22O3/c1-11-10-14(19-15(18)16(2,3)4)12-6-5-8-17(12)9-7-13(11)20-17/h7,9-10,13H,5-6,8H2,1-4H3/t13-,17+/m1/s1
InChIKeySGKHWEXGIWZRPK-DYVFJYSZSA-N
MW274.36 g/mol
LogP3.67
Rot. Bonds1

About [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate

[(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate (PubChem CID 102247252) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate
PubChem CID102247252
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate
SMILESCC1=CC(OC(=O)C(C)(C)C)=C2CCC[C@]23C=C[C@H]1O3
InChIInChI=1S/C17H22O3/c1-11-10-14(19-15(18)16(2,3)4)12-6-5-8-17(12)9-7-13(11)20-17/h7,9-10,13H,5-6,8H2,1-4H3/t13-,17+/m1/s1
InChIKeySGKHWEXGIWZRPK-DYVFJYSZSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate 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 [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate (CID 102247252) is [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate is CC1=CC(OC(=O)C(C)(C)C)=C2CCC[C@]23C=C[C@H]1O3.
What is the InChIKey of [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate?
The InChIKey is SGKHWEXGIWZRPK-DYVFJYSZSA-N. The full InChI is InChI=1S/C17H22O3/c1-11-10-14(19-15(18)16(2,3)4)12-6-5-8-17(12)9-7-13(11)20-17/h7,9-10,13H,5-6,8H2,1-4H3/t13-,17+/m1/s1.
What are the key properties of [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate?
[(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate has a molecular weight of 274.36 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102247252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).