(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C26H27FO3 — CID 123301994

IUPAC(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@@H]2[C@@H]3O[C@@H](C[C@H]3c3ccc(F)cc3)[C@@H]2C1=O
InChIInChI=1S/C26H27FO3/c1-4-14-10-13(3)11-15(5-2)20(14)22-24(28)21-19-12-18(16-6-8-17(27)9-7-16)26(30-19)23(21)25(22)29/h6-11,18-19,21-23,26H,4-5,12H2,1-3H3/t18-,19-,21-,22?,23+,26+/m0/s1
InChIKeyFOMLLZKLYWXXSY-JOOPMAATSA-N
MW406.50 g/mol
LogP4.68
Rot. Bonds4

About (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 123301994) has the molecular formula C26H27FO3 and a molecular weight of 406.50 g/mol. Its IUPAC name is (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID123301994
Molecular FormulaC26H27FO3
Molecular Weight406.50 g/mol
Exact Mass406.19
IUPAC Name(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1cc(C)cc(CC)c1C1C(=O)[C@@H]2[C@@H]3O[C@@H](C[C@H]3c3ccc(F)cc3)[C@@H]2C1=O
InChIInChI=1S/C26H27FO3/c1-4-14-10-13(3)11-15(5-2)20(14)22-24(28)21-19-12-18(16-6-8-17(27)9-7-16)26(30-19)23(21)25(22)29/h6-11,18-19,21-23,26H,4-5,12H2,1-3H3/t18-,19-,21-,22?,23+,26+/m0/s1
InChIKeyFOMLLZKLYWXXSY-JOOPMAATSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 123301994) is (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1cc(C)cc(CC)c1C1C(=O)[C@@H]2[C@@H]3O[C@@H](C[C@H]3c3ccc(F)cc3)[C@@H]2C1=O.
What is the InChIKey of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is FOMLLZKLYWXXSY-JOOPMAATSA-N. The full InChI is InChI=1S/C26H27FO3/c1-4-14-10-13(3)11-15(5-2)20(14)22-24(28)21-19-12-18(16-6-8-17(27)9-7-16)26(30-19)23(21)25(22)29/h6-11,18-19,21-23,26H,4-5,12H2,1-3H3/t18-,19-,21-,22?,23+,26+/m0/s1.
What are the key properties of (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 406.50 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R,8S)-4-(2,6-diethyl-4-methylphenyl)-8-(4-fluorophenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 123301994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).