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

C24H25ClO3 — CID 68735293

IUPAC(1R,5S)-3-[4-(4-chlorophenyl)-2,6-diethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCCc1cc(-c2ccc(Cl)cc2)cc(CC)c1C1C(=O)[C@@H]2CC[C@@](C)(O2)C1=O
InChIInChI=1S/C24H25ClO3/c1-4-14-12-17(16-6-8-18(25)9-7-16)13-15(5-2)20(14)21-22(26)19-10-11-24(3,28-19)23(21)27/h6-9,12-13,19,21H,4-5,10-11H2,1-3H3/t19-,21?,24+/m0/s1
InChIKeyRZSZLFUTQNOGKD-LDEFDFMYSA-N
MW396.91 g/mol
LogP5.30
Rot. Bonds4

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

(1R,5S)-3-[4-(4-chlorophenyl)-2,6-diethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione (PubChem CID 68735293) has the molecular formula C24H25ClO3 and a molecular weight of 396.91 g/mol. Its IUPAC name is (1R,5S)-3-[4-(4-chlorophenyl)-2,6-diethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1R,5S)-3-[4-(4-chlorophenyl)-2,6-diethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
PubChem CID68735293
Molecular FormulaC24H25ClO3
Molecular Weight396.91 g/mol
Exact Mass396.15
IUPAC Name(1R,5S)-3-[4-(4-chlorophenyl)-2,6-diethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione
SMILESCCc1cc(-c2ccc(Cl)cc2)cc(CC)c1C1C(=O)[C@@H]2CC[C@@](C)(O2)C1=O
InChIInChI=1S/C24H25ClO3/c1-4-14-12-17(16-6-8-18(25)9-7-16)13-15(5-2)20(14)21-22(26)19-10-11-24(3,28-19)23(21)27/h6-9,12-13,19,21H,4-5,10-11H2,1-3H3/t19-,21?,24+/m0/s1
InChIKeyRZSZLFUTQNOGKD-LDEFDFMYSA-N
XLogP5.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.91
LogP ≤ 55.30
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)-3-[4-(4-chlorophenyl)-2,6-diethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1R,5S)-3-[4-(4-chlorophenyl)-2,6-diethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione (CID 68735293) is (1R,5S)-3-[4-(4-chlorophenyl)-2,6-diethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1R,5S)-3-[4-(4-chlorophenyl)-2,6-diethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1R,5S)-3-[4-(4-chlorophenyl)-2,6-diethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione is CCc1cc(-c2ccc(Cl)cc2)cc(CC)c1C1C(=O)[C@@H]2CC[C@@](C)(O2)C1=O.
What is the InChIKey of (1R,5S)-3-[4-(4-chlorophenyl)-2,6-diethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is RZSZLFUTQNOGKD-LDEFDFMYSA-N. The full InChI is InChI=1S/C24H25ClO3/c1-4-14-12-17(16-6-8-18(25)9-7-16)13-15(5-2)20(14)21-22(26)19-10-11-24(3,28-19)23(21)27/h6-9,12-13,19,21H,4-5,10-11H2,1-3H3/t19-,21?,24+/m0/s1.
What are the key properties of (1R,5S)-3-[4-(4-chlorophenyl)-2,6-diethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione?
(1R,5S)-3-[4-(4-chlorophenyl)-2,6-diethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 396.91 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[4-(4-chlorophenyl)-2,6-diethylphenyl]-1-methyl-8-oxabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 68735293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).