2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C23H17BrO4 — CID 129187230

IUPAC2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1(Br)C(=O)OC(=O)C21
InChIInChI=1S/C23H17BrO4/c1-21-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)22(2,19(21)26)23(24)17(21)18(25)28-20(23)27/h3-12,17H,1-2H3
InChIKeyWKMWWRDFZBBHKO-UHFFFAOYSA-N
MW437.29 g/mol
LogP4.04
Rot. Bonds2

About 2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 129187230) has the molecular formula C23H17BrO4 and a molecular weight of 437.29 g/mol. Its IUPAC name is 2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID129187230
Molecular FormulaC23H17BrO4
Molecular Weight437.29 g/mol
Exact Mass436.03
IUPAC Name2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1(Br)C(=O)OC(=O)C21
InChIInChI=1S/C23H17BrO4/c1-21-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)22(2,19(21)26)23(24)17(21)18(25)28-20(23)27/h3-12,17H,1-2H3
InChIKeyWKMWWRDFZBBHKO-UHFFFAOYSA-N
XLogP4.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of 2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 129187230) is 2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for 2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for 2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is CC12C(=O)C(C)(C(c3ccccc3)=C1c1ccccc1)C1(Br)C(=O)OC(=O)C21.
What is the InChIKey of 2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is WKMWWRDFZBBHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrO4/c1-21-15(13-9-5-3-6-10-13)16(14-11-7-4-8-12-14)22(2,19(21)26)23(24)17(21)18(25)28-20(23)27/h3-12,17H,1-2H3.
What are the key properties of 2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 437.29 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,7-dimethyl-8,9-diphenyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 129187230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).