(1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione

C26H20O4 — CID 134963256

IUPAC(1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
SMILESO=C(c1ccccc1)[C@@H]1C[C@@]2(Cc3ccccc3)C(=O)c3ccccc3[C@]1(O)C2=O
InChIInChI=1S/C26H20O4/c27-22(18-11-5-2-6-12-18)21-16-25(15-17-9-3-1-4-10-17)23(28)19-13-7-8-14-20(19)26(21,30)24(25)29/h1-14,21,30H,15-16H2/t21-,25-,26+/m0/s1
InChIKeyOTFPUYZJGXFVBM-OUIFVKKZSA-N
MW396.44 g/mol
LogP3.77
Rot. Bonds4

About (1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione

(1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione (PubChem CID 134963256) has the molecular formula C26H20O4 and a molecular weight of 396.44 g/mol. Its IUPAC name is (1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione.

Molecular Properties

Compound Name(1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
PubChem CID134963256
Molecular FormulaC26H20O4
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC Name(1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
SMILESO=C(c1ccccc1)[C@@H]1C[C@@]2(Cc3ccccc3)C(=O)c3ccccc3[C@]1(O)C2=O
InChIInChI=1S/C26H20O4/c27-22(18-11-5-2-6-12-18)21-16-25(15-17-9-3-1-4-10-17)23(28)19-13-7-8-14-20(19)26(21,30)24(25)29/h1-14,21,30H,15-16H2/t21-,25-,26+/m0/s1
InChIKeyOTFPUYZJGXFVBM-OUIFVKKZSA-N
XLogP3.77
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The IUPAC name of (1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione (CID 134963256) is (1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione.
What is the SMILES notation for (1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The canonical SMILES for (1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione is O=C(c1ccccc1)[C@@H]1C[C@@]2(Cc3ccccc3)C(=O)c3ccccc3[C@]1(O)C2=O.
What is the InChIKey of (1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The InChIKey is OTFPUYZJGXFVBM-OUIFVKKZSA-N. The full InChI is InChI=1S/C26H20O4/c27-22(18-11-5-2-6-12-18)21-16-25(15-17-9-3-1-4-10-17)23(28)19-13-7-8-14-20(19)26(21,30)24(25)29/h1-14,21,30H,15-16H2/t21-,25-,26+/m0/s1.
What are the key properties of (1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
(1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione has a molecular weight of 396.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11R)-11-benzoyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione is sourced from PubChem (CID 134963256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).