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

C21H26O3 — CID 162754477

IUPACethane;methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate
SMILESCC.COC(=O)C12CC3CC4(C1)C(CC4(c1ccccc1)C2)C3=O
InChIInChI=1S/C19H20O3.C2H6/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;1-2/h2-6,12,14H,7-11H2,1H3;1-2H3
InChIKeyLWIFHWYYAHAUQS-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.90
Rot. Bonds2

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

ethane;methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate (PubChem CID 162754477) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethane;methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate
PubChem CID162754477
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Nameethane;methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate
SMILESCC.COC(=O)C12CC3CC4(C1)C(CC4(c1ccccc1)C2)C3=O
InChIInChI=1S/C19H20O3.C2H6/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;1-2/h2-6,12,14H,7-11H2,1H3;1-2H3
InChIKeyLWIFHWYYAHAUQS-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
The IUPAC name of ethane;methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate (CID 162754477) is ethane;methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate.
What is the SMILES notation for ethane;methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
The canonical SMILES for ethane;methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate is CC.COC(=O)C12CC3CC4(C1)C(CC4(c1ccccc1)C2)C3=O.
What is the InChIKey of ethane;methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
The InChIKey is LWIFHWYYAHAUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3.C2H6/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;1-2/h2-6,12,14H,7-11H2,1H3;1-2H3.
What are the key properties of ethane;methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate?
ethane;methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-oxo-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxylate is sourced from PubChem (CID 162754477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).