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

C18H24O3 — CID 102247253

IUPAC[(1S,9R)-8,9-dimethyl-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@@]1(C)O3
InChIInChI=1S/C18H24O3/c1-12-11-14(20-15(19)16(2,3)4)13-7-6-8-18(13)10-9-17(12,5)21-18/h9-11H,6-8H2,1-5H3/t17-,18+/m1/s1
InChIKeyZCVJDQGZAJPCEA-MSOLQXFVSA-N
MW288.39 g/mol
LogP4.06
Rot. Bonds1

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

[(1S,9R)-8,9-dimethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate (PubChem CID 102247253) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(1S,9R)-8,9-dimethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1S,9R)-8,9-dimethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate
PubChem CID102247253
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name[(1S,9R)-8,9-dimethyl-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@@]1(C)O3
InChIInChI=1S/C18H24O3/c1-12-11-14(20-15(19)16(2,3)4)13-7-6-8-18(13)10-9-17(12,5)21-18/h9-11H,6-8H2,1-5H3/t17-,18+/m1/s1
InChIKeyZCVJDQGZAJPCEA-MSOLQXFVSA-N
XLogP4.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [(1S,9R)-8,9-dimethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1S,9R)-8,9-dimethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate (CID 102247253) is [(1S,9R)-8,9-dimethyl-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)-8,9-dimethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1S,9R)-8,9-dimethyl-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@@]1(C)O3.
What is the InChIKey of [(1S,9R)-8,9-dimethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate?
The InChIKey is ZCVJDQGZAJPCEA-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H24O3/c1-12-11-14(20-15(19)16(2,3)4)13-7-6-8-18(13)10-9-17(12,5)21-18/h9-11H,6-8H2,1-5H3/t17-,18+/m1/s1.
What are the key properties of [(1S,9R)-8,9-dimethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate?
[(1S,9R)-8,9-dimethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate has a molecular weight of 288.39 g/mol, XLogP of 4.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9R)-8,9-dimethyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102247253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).