2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C20H22O2 — CID 164670489

IUPAC2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC=Cc1ccccc1CC12C(=O)OC(C)(C)C1C1C=CC2C1
InChIInChI=1S/C20H22O2/c1-4-13-7-5-6-8-15(13)12-20-16-10-9-14(11-16)17(20)19(2,3)22-18(20)21/h4-10,14,16-17H,1,11-12H2,2-3H3
InChIKeyNHUYTSHRNCORMK-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.02
Rot. Bonds3

About 2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 164670489) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID164670489
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC=Cc1ccccc1CC12C(=O)OC(C)(C)C1C1C=CC2C1
InChIInChI=1S/C20H22O2/c1-4-13-7-5-6-8-15(13)12-20-16-10-9-14(11-16)17(20)19(2,3)22-18(20)21/h4-10,14,16-17H,1,11-12H2,2-3H3
InChIKeyNHUYTSHRNCORMK-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 15449319
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CID 15449320
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
Solafuranone
CID 11107208
(3R,4R)-4-benzyl-3-[(2-methylphenyl)methyl]oxolan-2-one
CID 137640342
(4S)-4-[(2,6-dimethylphenyl)methyl]-5,5-dimethyloxolan-2-one
CID 163193554
Ethyl 2-phenylbicyclo(2.2.1)hept-5-ene-2-carboxylate
CID 44152800
3-Benzyl-5,5-dimethyloxolan-2-one
CID 302111
1-(4-Methylphenyl)-7-phenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 347910
5'-Ethyl-5'-fluorospiro[1,3-dihydroindene-2,3'-oxolane]-2'-one
CID 177851430
(3aR,4S,6R,6aS)-6-ethenyl-4-[(E)-2-phenylethenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]furan-1,3-dione
CID 11149846

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of 2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 164670489) is 2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for 2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for 2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is C=Cc1ccccc1CC12C(=O)OC(C)(C)C1C1C=CC2C1.
What is the InChIKey of 2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is NHUYTSHRNCORMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-4-13-7-5-6-8-15(13)12-20-16-10-9-14(11-16)17(20)19(2,3)22-18(20)21/h4-10,14,16-17H,1,11-12H2,2-3H3.
What are the key properties of 2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 294.39 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethenylphenyl)methyl]-5,5-dimethyl-4-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 164670489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).