(1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione

C24H26O2 — CID 91040825

IUPAC(1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCc1cc(C)c(-c2ccc(C)c(C3C(=O)[C@@H]4CC[C@@H](C4)C3=O)c2)c(C)c1
InChIInChI=1S/C24H26O2/c1-13-9-15(3)21(16(4)10-13)17-6-5-14(2)20(12-17)22-23(25)18-7-8-19(11-18)24(22)26/h5-6,9-10,12,18-19,22H,7-8,11H2,1-4H3/t18-,19+,22?
InChIKeyOPIFHJSYKLOGOF-QIDMFYOTSA-N
MW346.47 g/mol
LogP5.24
Rot. Bonds2

About (1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione

(1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 91040825) has the molecular formula C24H26O2 and a molecular weight of 346.47 g/mol. Its IUPAC name is (1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID91040825
Molecular FormulaC24H26O2
Molecular Weight346.47 g/mol
Exact Mass346.19
IUPAC Name(1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione
SMILESCc1cc(C)c(-c2ccc(C)c(C3C(=O)[C@@H]4CC[C@@H](C4)C3=O)c2)c(C)c1
InChIInChI=1S/C24H26O2/c1-13-9-15(3)21(16(4)10-13)17-6-5-14(2)20(12-17)22-23(25)18-7-8-19(11-18)24(22)26/h5-6,9-10,12,18-19,22H,7-8,11H2,1-4H3/t18-,19+,22?
InChIKeyOPIFHJSYKLOGOF-QIDMFYOTSA-N
XLogP5.24
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione (CID 91040825) is (1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione is Cc1cc(C)c(-c2ccc(C)c(C3C(=O)[C@@H]4CC[C@@H](C4)C3=O)c2)c(C)c1.
What is the InChIKey of (1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is OPIFHJSYKLOGOF-QIDMFYOTSA-N. The full InChI is InChI=1S/C24H26O2/c1-13-9-15(3)21(16(4)10-13)17-6-5-14(2)20(12-17)22-23(25)18-7-8-19(11-18)24(22)26/h5-6,9-10,12,18-19,22H,7-8,11H2,1-4H3/t18-,19+,22?.
What are the key properties of (1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione?
(1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 346.47 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-methyl-5-(2,4,6-trimethylphenyl)phenyl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 91040825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).