[(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate

C17H16O2 — CID 101083449

IUPAC[(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate
SMILESO=C(O[C@@]12C=CC[C@H]1[C@H]1C=C[C@@H]2C1)c1ccccc1
InChIInChI=1S/C17H16O2/c18-16(12-5-2-1-3-6-12)19-17-10-4-7-15(17)13-8-9-14(17)11-13/h1-6,8-10,13-15H,7,11H2/t13-,14+,15-,17+/m0/s1
InChIKeyLYQWXPMMABRBCG-QSJFSLAZSA-N
MW252.31 g/mol
LogP3.36
Rot. Bonds2

About [(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate

[(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate (PubChem CID 101083449) has the molecular formula C17H16O2 and a molecular weight of 252.31 g/mol. Its IUPAC name is [(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate
PubChem CID101083449
Molecular FormulaC17H16O2
Molecular Weight252.31 g/mol
Exact Mass252.12
IUPAC Name[(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate
SMILESO=C(O[C@@]12C=CC[C@H]1[C@H]1C=C[C@@H]2C1)c1ccccc1
InChIInChI=1S/C17H16O2/c18-16(12-5-2-1-3-6-12)19-17-10-4-7-15(17)13-8-9-14(17)11-13/h1-6,8-10,13-15H,7,11H2/t13-,14+,15-,17+/m0/s1
InChIKeyLYQWXPMMABRBCG-QSJFSLAZSA-N
XLogP3.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.36
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 [(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate?
The IUPAC name of [(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate (CID 101083449) is [(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate.
What is the SMILES notation for [(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate?
The canonical SMILES for [(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate is O=C(O[C@@]12C=CC[C@H]1[C@H]1C=C[C@@H]2C1)c1ccccc1.
What is the InChIKey of [(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate?
The InChIKey is LYQWXPMMABRBCG-QSJFSLAZSA-N. The full InChI is InChI=1S/C17H16O2/c18-16(12-5-2-1-3-6-12)19-17-10-4-7-15(17)13-8-9-14(17)11-13/h1-6,8-10,13-15H,7,11H2/t13-,14+,15-,17+/m0/s1.
What are the key properties of [(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate?
[(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate has a molecular weight of 252.31 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,6S,7R)-2-tricyclo[5.2.1.02,6]deca-3,8-dienyl] benzoate is sourced from PubChem (CID 101083449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).