methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate

C12H12O3 — CID 13167099

IUPACmethyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H12O3/c1-15-11(14)12-5-4-9(13)10(12)7-2-3-8(12)6-7/h2-5,7-8,10H,6H2,1H3/t7-,8+,10+,12-/m0/s1
InChIKeyWJQAQOLWLXDWBK-PUJIEXKFSA-N
MW204.22 g/mol
LogP1.11
Rot. Bonds1

About methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate

methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate (PubChem CID 13167099) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
PubChem CID13167099
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
SMILESCOC(=O)[C@]12C=CC(=O)[C@H]1[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C12H12O3/c1-15-11(14)12-5-4-9(13)10(12)7-2-3-8(12)6-7/h2-5,7-8,10H,6H2,1H3/t7-,8+,10+,12-/m0/s1
InChIKeyWJQAQOLWLXDWBK-PUJIEXKFSA-N
XLogP1.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate with MolForge

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Related Compounds

Methyl nadic anhydride
CID 32802
3a-Methyl-3a,4,7,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 281947
Methylnadic anhydride
CID 6602188
ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127042638
Ethyl 5-oxotricyclo[5.2.1.0<2,6>]deca-3,8-diene-2-carboxylate
CID 4170118
Ethyl-5-norbornene-2,3-dicarboxylic anhydride
CID 12949034
5-Oxotricyclo[5,2,1,0 2,6]deca-3,8-diene-2-carboxylic acid
CID 13621228
Butyl-3,6-methylen-1,2,3,6-tetrahydro-phthalsaureanhydrid
CID 54423123
ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
CID 58635903
endo-1-Methyl-5-norbornene-2,3-dicarboxylic acid anhydride
CID 98112289
4,7-Methanoisobenzofuran-1,3-dione, 3a,4,7,7a-tetrahydro-3a,7a-dimethyl-, (3aalpha,4alpha,7alpha,7aalpha)-
CID 548674
Methyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 72765480

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate?
The IUPAC name of methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate (CID 13167099) is methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate is COC(=O)[C@]12C=CC(=O)[C@H]1[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate?
The InChIKey is WJQAQOLWLXDWBK-PUJIEXKFSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-11(14)12-5-4-9(13)10(12)7-2-3-8(12)6-7/h2-5,7-8,10H,6H2,1H3/t7-,8+,10+,12-/m0/s1.
What are the key properties of methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate?
methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate has a molecular weight of 204.22 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,6S,7R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate is sourced from PubChem (CID 13167099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).