[(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate

C13H12O3 — CID 11413275

IUPAC[(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate
SMILESO=CC(=O)O[C@@H]1C[C@H]2C[C@@H]1c1ccccc12
InChIInChI=1S/C13H12O3/c14-7-13(15)16-12-6-8-5-11(12)10-4-2-1-3-9(8)10/h1-4,7-8,11-12H,5-6H2/t8-,11-,12-/m1/s1
InChIKeyGTLRKMPWEWRXTK-GGZOMVNGSA-N
MW216.24 g/mol
LogP1.77
Rot. Bonds2

About [(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate

[(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate (PubChem CID 11413275) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is [(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate.

Molecular Properties

Compound Name[(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate
PubChem CID11413275
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name[(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate
SMILESO=CC(=O)O[C@@H]1C[C@H]2C[C@@H]1c1ccccc12
InChIInChI=1S/C13H12O3/c14-7-13(15)16-12-6-8-5-11(12)10-4-2-1-3-9(8)10/h1-4,7-8,11-12H,5-6H2/t8-,11-,12-/m1/s1
InChIKeyGTLRKMPWEWRXTK-GGZOMVNGSA-N
XLogP1.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate with MolForge

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Related Compounds

1,4-Methanonaphthalene, 2,3-epoxy-1,2,3,4-tetrahydro-, exo-2,3-
CID 582272
(1aS)-2beta,7beta-Methano-1aalpha,2,7,7aalpha-tetrahydronaphtho[2,3-b]oxirene
CID 13467286
1,4-Methanonaphthalene-1(2H)-methanol, 2-(acetyloxy)-3,4-dihydro-, acetate
CID 372428
1,2,3,4-Tetrahydro-1,4-methanonaphthalen-2-yl formate
CID 267195
2-Methoxybenzonorbornene
CID 13272593
[(9S,11R)-11-(2,2,2-trifluoroacetyl)oxy-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2,2,2-trifluoroacetate
CID 102182617
syn-7-Acetoxybenzonorbornene
CID 582307
[(1S,8S,9S)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] formate
CID 21679653
(3-Benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-oxopropanoate
CID 14631357
[(3R,4R)-3-benzyl-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxopropanoate
CID 18608345
9H-fluoren-9-ylmethyl 2-oxoacetate
CID 53690353
(1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-2'-yl) 2-methylpropanoate
CID 150265633

Frequently Asked Questions

What is the IUPAC name of [(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate?
The IUPAC name of [(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate (CID 11413275) is [(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate.
What is the SMILES notation for [(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate?
The canonical SMILES for [(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate is O=CC(=O)O[C@@H]1C[C@H]2C[C@@H]1c1ccccc12.
What is the InChIKey of [(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate?
The InChIKey is GTLRKMPWEWRXTK-GGZOMVNGSA-N. The full InChI is InChI=1S/C13H12O3/c14-7-13(15)16-12-6-8-5-11(12)10-4-2-1-3-9(8)10/h1-4,7-8,11-12H,5-6H2/t8-,11-,12-/m1/s1.
What are the key properties of [(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate?
[(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate has a molecular weight of 216.24 g/mol, XLogP of 1.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R,9R)-9-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 2-oxoacetate is sourced from PubChem (CID 11413275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).