(1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene

C19H24O — CID 102515634

IUPAC(1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene
SMILESCO[C@]1(C)C[C@@]2(C)C=C[C@@H]1C=C2c1cc(C)cc(C)c1
InChIInChI=1S/C19H24O/c1-13-8-14(2)10-15(9-13)17-11-16-6-7-18(17,3)12-19(16,4)20-5/h6-11,16H,12H2,1-5H3/t16-,18-,19-/m1/s1
InChIKeyVNXDQLCVMZZSRT-BHIYHBOVSA-N
MW268.40 g/mol
LogP4.69
Rot. Bonds2

About (1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene

(1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene (PubChem CID 102515634) has the molecular formula C19H24O and a molecular weight of 268.40 g/mol. Its IUPAC name is (1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name(1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene
PubChem CID102515634
Molecular FormulaC19H24O
Molecular Weight268.40 g/mol
Exact Mass268.18
IUPAC Name(1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene
SMILESCO[C@]1(C)C[C@@]2(C)C=C[C@@H]1C=C2c1cc(C)cc(C)c1
InChIInChI=1S/C19H24O/c1-13-8-14(2)10-15(9-13)17-11-16-6-7-18(17,3)12-19(16,4)20-5/h6-11,16H,12H2,1-5H3/t16-,18-,19-/m1/s1
InChIKeyVNXDQLCVMZZSRT-BHIYHBOVSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of (1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene (CID 102515634) is (1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for (1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for (1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene is CO[C@]1(C)C[C@@]2(C)C=C[C@@H]1C=C2c1cc(C)cc(C)c1.
What is the InChIKey of (1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene?
The InChIKey is VNXDQLCVMZZSRT-BHIYHBOVSA-N. The full InChI is InChI=1S/C19H24O/c1-13-8-14(2)10-15(9-13)17-11-16-6-7-18(17,3)12-19(16,4)20-5/h6-11,16H,12H2,1-5H3/t16-,18-,19-/m1/s1.
What are the key properties of (1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene?
(1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene has a molecular weight of 268.40 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R)-2-(3,5-dimethylphenyl)-8-methoxy-1,8-dimethylbicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 102515634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).