methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate

C19H20O3 — CID 162525362

IUPACmethyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate
SMILESCOC(=O)C12CC3CC4(C1)C(CC4(c1ccccc1)C2)C3=O
InChIInChI=1S/C19H20O3/c1-22-16(21)17-7-12-8-19(11-17)14(15(12)20)9-18(19,10-17)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyORYMZJFZAUYYCG-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.88
Rot. Bonds2

About methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate

methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate (PubChem CID 162525362) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate
PubChem CID162525362
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Namemethyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate
SMILESCOC(=O)C12CC3CC4(C1)C(CC4(c1ccccc1)C2)C3=O
InChIInChI=1S/C19H20O3/c1-22-16(21)17-7-12-8-19(11-17)14(15(12)20)9-18(19,10-17)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
InChIKeyORYMZJFZAUYYCG-UHFFFAOYSA-N
XLogP2.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
The IUPAC name of methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate (CID 162525362) is methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate.
What is the SMILES notation for methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
The canonical SMILES for methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate is COC(=O)C12CC3CC4(C1)C(CC4(c1ccccc1)C2)C3=O.
What is the InChIKey of methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
The InChIKey is ORYMZJFZAUYYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3/c1-22-16(21)17-7-12-8-19(11-17)14(15(12)20)9-18(19,10-17)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3.
What are the key properties of methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate is sourced from PubChem (CID 162525362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).