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

C14H16O3 — CID 102247251

IUPAC[(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] acetate
SMILESCC(=O)OC1=C2CCC[C@]23C=C[C@@H](O3)C(C)=C1
InChIInChI=1S/C14H16O3/c1-9-8-13(16-10(2)15)11-4-3-6-14(11)7-5-12(9)17-14/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m1/s1
InChIKeyMQYOTCURPCLOIO-OCCSQVGLSA-N
MW232.28 g/mol
LogP2.64
Rot. Bonds1

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

[(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] acetate (PubChem CID 102247251) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] acetate.

Molecular Properties

Compound Name[(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] acetate
PubChem CID102247251
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name[(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] acetate
SMILESCC(=O)OC1=C2CCC[C@]23C=C[C@@H](O3)C(C)=C1
InChIInChI=1S/C14H16O3/c1-9-8-13(16-10(2)15)11-4-3-6-14(11)7-5-12(9)17-14/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/m1/s1
InChIKeyMQYOTCURPCLOIO-OCCSQVGLSA-N
XLogP2.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.64
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-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] acetate?
The IUPAC name of [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] acetate (CID 102247251) is [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] acetate.
What is the SMILES notation for [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] acetate?
The canonical SMILES for [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] acetate is CC(=O)OC1=C2CCC[C@]23C=C[C@@H](O3)C(C)=C1.
What is the InChIKey of [(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] acetate?
The InChIKey is MQYOTCURPCLOIO-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H16O3/c1-9-8-13(16-10(2)15)11-4-3-6-14(11)7-5-12(9)17-14/h5,7-8,12H,3-4,6H2,1-2H3/t12-,14+/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] acetate?
[(1S,9R)-8-methyl-12-oxatricyclo[7.2.1.01,5]dodeca-5,7,10-trien-6-yl] acetate has a molecular weight of 232.28 g/mol, XLogP of 2.64, 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] acetate is sourced from PubChem (CID 102247251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).