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

C21H18O4 — CID 134963249

IUPAC(1S,9R,11R)-11-acetyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
SMILESCC(=O)[C@@H]1C[C@@]2(Cc3ccccc3)C(=O)c3ccccc3[C@]1(O)C2=O
InChIInChI=1S/C21H18O4/c1-13(22)17-12-20(11-14-7-3-2-4-8-14)18(23)15-9-5-6-10-16(15)21(17,25)19(20)24/h2-10,17,25H,11-12H2,1H3/t17-,20-,21+/m0/s1
InChIKeyYRJYGWMVOKDOHE-DZFGPLHGSA-N
MW334.37 g/mol
LogP2.48
Rot. Bonds3

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

(1S,9R,11R)-11-acetyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione (PubChem CID 134963249) has the molecular formula C21H18O4 and a molecular weight of 334.37 g/mol. Its IUPAC name is (1S,9R,11R)-11-acetyl-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-acetyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
PubChem CID134963249
Molecular FormulaC21H18O4
Molecular Weight334.37 g/mol
Exact Mass334.12
IUPAC Name(1S,9R,11R)-11-acetyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione
SMILESCC(=O)[C@@H]1C[C@@]2(Cc3ccccc3)C(=O)c3ccccc3[C@]1(O)C2=O
InChIInChI=1S/C21H18O4/c1-13(22)17-12-20(11-14-7-3-2-4-8-14)18(23)15-9-5-6-10-16(15)21(17,25)19(20)24/h2-10,17,25H,11-12H2,1H3/t17-,20-,21+/m0/s1
InChIKeyYRJYGWMVOKDOHE-DZFGPLHGSA-N
XLogP2.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.48
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-acetyl-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-acetyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione (CID 134963249) is (1S,9R,11R)-11-acetyl-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-acetyl-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-acetyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione is CC(=O)[C@@H]1C[C@@]2(Cc3ccccc3)C(=O)c3ccccc3[C@]1(O)C2=O.
What is the InChIKey of (1S,9R,11R)-11-acetyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
The InChIKey is YRJYGWMVOKDOHE-DZFGPLHGSA-N. The full InChI is InChI=1S/C21H18O4/c1-13(22)17-12-20(11-14-7-3-2-4-8-14)18(23)15-9-5-6-10-16(15)21(17,25)19(20)24/h2-10,17,25H,11-12H2,1H3/t17-,20-,21+/m0/s1.
What are the key properties of (1S,9R,11R)-11-acetyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione?
(1S,9R,11R)-11-acetyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione has a molecular weight of 334.37 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11R)-11-acetyl-9-benzyl-1-hydroxytricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8,12-dione is sourced from PubChem (CID 134963249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).