(2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

C25H26O3 — CID 129147178

IUPAC(2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(-c2cc(C)c(C3C(=O)[C@@H]4C5CCC(O5)[C@@H]4C3=O)c(C)c2)cc1
InChIInChI=1S/C25H26O3/c1-4-15-5-7-16(8-6-15)17-11-13(2)20(14(3)12-17)23-24(26)21-18-9-10-19(28-18)22(21)25(23)27/h5-8,11-12,18-19,21-23H,4,9-10H2,1-3H3/t18?,19?,21-,22+,23?
InChIKeyOYKGZZKPVBJWJX-BUFHDDOSSA-N
MW374.48 g/mol
LogP4.56
Rot. Bonds3

About (2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione

(2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 129147178) has the molecular formula C25H26O3 and a molecular weight of 374.48 g/mol. Its IUPAC name is (2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID129147178
Molecular FormulaC25H26O3
Molecular Weight374.48 g/mol
Exact Mass374.19
IUPAC Name(2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESCCc1ccc(-c2cc(C)c(C3C(=O)[C@@H]4C5CCC(O5)[C@@H]4C3=O)c(C)c2)cc1
InChIInChI=1S/C25H26O3/c1-4-15-5-7-16(8-6-15)17-11-13(2)20(14(3)12-17)23-24(26)21-18-9-10-19(28-18)22(21)25(23)27/h5-8,11-12,18-19,21-23H,4,9-10H2,1-3H3/t18?,19?,21-,22+,23?
InChIKeyOYKGZZKPVBJWJX-BUFHDDOSSA-N
XLogP4.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.56
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 (2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione (CID 129147178) is (2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is CCc1ccc(-c2cc(C)c(C3C(=O)[C@@H]4C5CCC(O5)[C@@H]4C3=O)c(C)c2)cc1.
What is the InChIKey of (2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is OYKGZZKPVBJWJX-BUFHDDOSSA-N. The full InChI is InChI=1S/C25H26O3/c1-4-15-5-7-16(8-6-15)17-11-13(2)20(14(3)12-17)23-24(26)21-18-9-10-19(28-18)22(21)25(23)27/h5-8,11-12,18-19,21-23H,4,9-10H2,1-3H3/t18?,19?,21-,22+,23?.
What are the key properties of (2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione?
(2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 374.48 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[4-(4-ethylphenyl)-2,6-dimethylphenyl]-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 129147178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).