dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate

C16H22O6 — CID 22298031

IUPACdimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate
SMILESCOC(=O)C1C2CCC(=O)C3CCC(COC2)C31C(=O)OC
InChIInChI=1S/C16H22O6/c1-20-14(18)13-9-3-6-12(17)11-5-4-10(8-22-7-9)16(11,13)15(19)21-2/h9-11,13H,3-8H2,1-2H3
InChIKeyNJFWOYIWOZIGKC-UHFFFAOYSA-N
MW310.35 g/mol
LogP0.97
Rot. Bonds2

About dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate

dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate (PubChem CID 22298031) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate
PubChem CID22298031
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namedimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate
SMILESCOC(=O)C1C2CCC(=O)C3CCC(COC2)C31C(=O)OC
InChIInChI=1S/C16H22O6/c1-20-14(18)13-9-3-6-12(17)11-5-4-10(8-22-7-9)16(11,13)15(19)21-2/h9-11,13H,3-8H2,1-2H3
InChIKeyNJFWOYIWOZIGKC-UHFFFAOYSA-N
XLogP0.97
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate?
The IUPAC name of dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate (CID 22298031) is dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate.
What is the SMILES notation for dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate?
The canonical SMILES for dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate is COC(=O)C1C2CCC(=O)C3CCC(COC2)C31C(=O)OC.
What is the InChIKey of dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate?
The InChIKey is NJFWOYIWOZIGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-20-14(18)13-9-3-6-12(17)11-5-4-10(8-22-7-9)16(11,13)15(19)21-2/h9-11,13H,3-8H2,1-2H3.
What are the key properties of dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate?
dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate has a molecular weight of 310.35 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate is sourced from PubChem (CID 22298031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).