(1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one

C24H18O3 — CID 11302671

IUPAC(1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one
SMILESO=C1Oc2ccccc2[C@@H]2[C@@H](c3ccccc3)C[C@]12C(=O)c1ccccc1
InChIInChI=1S/C24H18O3/c25-22(17-11-5-2-6-12-17)24-15-19(16-9-3-1-4-10-16)21(24)18-13-7-8-14-20(18)27-23(24)26/h1-14,19,21H,15H2/t19-,21-,24+/m1/s1
InChIKeyYBUQXRTVVSHLHZ-ZYKOEDHHSA-N
MW354.41 g/mol
LogP4.75
Rot. Bonds3

About (1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one

(1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one (PubChem CID 11302671) has the molecular formula C24H18O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one.

Molecular Properties

Compound Name(1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one
PubChem CID11302671
Molecular FormulaC24H18O3
Molecular Weight354.41 g/mol
Exact Mass354.13
IUPAC Name(1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one
SMILESO=C1Oc2ccccc2[C@@H]2[C@@H](c3ccccc3)C[C@]12C(=O)c1ccccc1
InChIInChI=1S/C24H18O3/c25-22(17-11-5-2-6-12-17)24-15-19(16-9-3-1-4-10-16)21(24)18-13-7-8-14-20(18)27-23(24)26/h1-14,19,21H,15H2/t19-,21-,24+/m1/s1
InChIKeyYBUQXRTVVSHLHZ-ZYKOEDHHSA-N
XLogP4.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one?
The IUPAC name of (1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one (CID 11302671) is (1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one.
What is the SMILES notation for (1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one?
The canonical SMILES for (1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one is O=C1Oc2ccccc2[C@@H]2[C@@H](c3ccccc3)C[C@]12C(=O)c1ccccc1.
What is the InChIKey of (1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one?
The InChIKey is YBUQXRTVVSHLHZ-ZYKOEDHHSA-N. The full InChI is InChI=1S/C24H18O3/c25-22(17-11-5-2-6-12-17)24-15-19(16-9-3-1-4-10-16)21(24)18-13-7-8-14-20(18)27-23(24)26/h1-14,19,21H,15H2/t19-,21-,24+/m1/s1.
What are the key properties of (1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one?
(1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one has a molecular weight of 354.41 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2aS,8bS)-2a-benzoyl-1-phenyl-2,8b-dihydro-1H-cyclobuta[c]chromen-3-one is sourced from PubChem (CID 11302671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).