(1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione

C28H24Cl2O3 — CID 90967200

IUPAC(1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@H]2O[C@](C)(C[C@@H]2c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C28H24Cl2O3/c1-3-16-4-5-19(17-6-10-20(29)11-7-17)14-22(16)24-25(31)26-23(15-28(2,33-26)27(24)32)18-8-12-21(30)13-9-18/h4-14,23-24,26H,3,15H2,1-2H3/t23-,24?,26+,28-/m1/s1
InChIKeyFRQKOAZKPNBNRY-VAHUSETISA-N
MW479.40 g/mol
LogP6.79
Rot. Bonds4

About (1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione

(1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione (PubChem CID 90967200) has the molecular formula C28H24Cl2O3 and a molecular weight of 479.40 g/mol. Its IUPAC name is (1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
PubChem CID90967200
Molecular FormulaC28H24Cl2O3
Molecular Weight479.40 g/mol
Exact Mass478.11
IUPAC Name(1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@H]2O[C@](C)(C[C@@H]2c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C28H24Cl2O3/c1-3-16-4-5-19(17-6-10-20(29)11-7-17)14-22(16)24-25(31)26-23(15-28(2,33-26)27(24)32)18-8-12-21(30)13-9-18/h4-14,23-24,26H,3,15H2,1-2H3/t23-,24?,26+,28-/m1/s1
InChIKeyFRQKOAZKPNBNRY-VAHUSETISA-N
XLogP6.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.40
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione (CID 90967200) is (1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione is CCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)[C@H]2O[C@](C)(C[C@@H]2c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is FRQKOAZKPNBNRY-VAHUSETISA-N. The full InChI is InChI=1S/C28H24Cl2O3/c1-3-16-4-5-19(17-6-10-20(29)11-7-17)14-22(16)24-25(31)26-23(15-28(2,33-26)27(24)32)18-8-12-21(30)13-9-18/h4-14,23-24,26H,3,15H2,1-2H3/t23-,24?,26+,28-/m1/s1.
What are the key properties of (1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione?
(1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 479.40 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-6-(4-chlorophenyl)-3-[5-(4-chlorophenyl)-2-ethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 90967200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).