8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H20O3 — CID 139901935

IUPAC8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C(C)C2C3C(=O)OC(=O)C3C1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20O3/c1-13-14(2)20-18-17(21(24)26-22(18)25)19(13)23(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-20H,1-2H3
InChIKeyQBFXREZBTUJCBP-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.88
Rot. Bonds2

About 8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 139901935) has the molecular formula C23H20O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is 8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID139901935
Molecular FormulaC23H20O3
Molecular Weight344.41 g/mol
Exact Mass344.14
IUPAC Name8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC1=C(C)C2C3C(=O)OC(=O)C3C1C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H20O3/c1-13-14(2)20-18-17(21(24)26-22(18)25)19(13)23(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-20H,1-2H3
InChIKeyQBFXREZBTUJCBP-UHFFFAOYSA-N
XLogP3.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

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
(3R,4R)-3,4-dibenzyloxolan-2-one
CID 11448508
4,7-Diphenyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 140780
(3R,4R)-4-benzyl-3-[(3-methylphenyl)methyl]oxolan-2-one
CID 137634709
(3R,4R)-4-benzyl-3-[(4-methylphenyl)methyl]oxolan-2-one
CID 137636216
(3R,4R)-4-benzyl-3-[(2-methylphenyl)methyl]oxolan-2-one
CID 137640342
3,3-Dibenzyloxolan-2-one
CID 22386366
Ethyl 2-phenylbicyclo(2.2.1)hept-5-ene-2-carboxylate
CID 44152800
2,3-Dibenzylbutyrolactone
CID 14546897
1-(4-Methylphenyl)-7-phenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 347910
Dimethyl 7-(diphenylmethylene)bicyclo[2.2.1]hept-2-ene-5,6-dicarboxylate
CID 421866

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 139901935) is 8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC1=C(C)C2C3C(=O)OC(=O)C3C1C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QBFXREZBTUJCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20O3/c1-13-14(2)20-18-17(21(24)26-22(18)25)19(13)23(20,15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-20H,1-2H3.
What are the key properties of 8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 344.41 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-10,10-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 139901935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).