methyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate

C13H16O3 — CID 10513113

IUPACmethyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
SMILESCOC(=O)C1C(=O)C2C(C1C)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H16O3/c1-6-9-7-3-4-8(5-7)11(9)12(14)10(6)13(15)16-2/h3-4,6-11H,5H2,1-2H3/t6?,7-,8+,9?,10?,11?/m0/s1
InChIKeySGUPJXNTYXJATD-IBSDZVGVSA-N
MW220.27 g/mol
LogP1.43
Rot. Bonds1

About methyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate

methyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate (PubChem CID 10513113) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
PubChem CID10513113
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate
SMILESCOC(=O)C1C(=O)C2C(C1C)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C13H16O3/c1-6-9-7-3-4-8(5-7)11(9)12(14)10(6)13(15)16-2/h3-4,6-11H,5H2,1-2H3/t6?,7-,8+,9?,10?,11?/m0/s1
InChIKeySGUPJXNTYXJATD-IBSDZVGVSA-N
XLogP1.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The IUPAC name of methyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate (CID 10513113) is methyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate.
What is the SMILES notation for methyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The canonical SMILES for methyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate is COC(=O)C1C(=O)C2C(C1C)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of methyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
The InChIKey is SGUPJXNTYXJATD-IBSDZVGVSA-N. The full InChI is InChI=1S/C13H16O3/c1-6-9-7-3-4-8(5-7)11(9)12(14)10(6)13(15)16-2/h3-4,6-11H,5H2,1-2H3/t6?,7-,8+,9?,10?,11?/m0/s1.
What are the key properties of methyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate?
methyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,7S)-3-methyl-5-oxotricyclo[5.2.1.02,6]dec-8-ene-4-carboxylate is sourced from PubChem (CID 10513113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).