bis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate

C24H32O6 — CID 23599919

IUPACbis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
SMILESO=C1CCCC(OC(=O)C2C3CC(C4CCCC43)C2C(=O)OC2CCCC(=O)C2)C1
InChIInChI=1S/C24H32O6/c25-13-4-1-6-15(10-13)29-23(27)21-19-12-20(18-9-3-8-17(18)19)22(21)24(28)30-16-7-2-5-14(26)11-16/h15-22H,1-12H2
InChIKeyNOZLZAYPJCUPTC-UHFFFAOYSA-N
MW416.51 g/mol
LogP3.39
Rot. Bonds4

About bis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate

bis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate (PubChem CID 23599919) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is bis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate.

Molecular Properties

Compound Namebis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
PubChem CID23599919
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Namebis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
SMILESO=C1CCCC(OC(=O)C2C3CC(C4CCCC43)C2C(=O)OC2CCCC(=O)C2)C1
InChIInChI=1S/C24H32O6/c25-13-4-1-6-15(10-13)29-23(27)21-19-12-20(18-9-3-8-17(18)19)22(21)24(28)30-16-7-2-5-14(26)11-16/h15-22H,1-12H2
InChIKeyNOZLZAYPJCUPTC-UHFFFAOYSA-N
XLogP3.39
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
The IUPAC name of bis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate (CID 23599919) is bis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate.
What is the SMILES notation for bis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
The canonical SMILES for bis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate is O=C1CCCC(OC(=O)C2C3CC(C4CCCC43)C2C(=O)OC2CCCC(=O)C2)C1.
What is the InChIKey of bis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
The InChIKey is NOZLZAYPJCUPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O6/c25-13-4-1-6-15(10-13)29-23(27)21-19-12-20(18-9-3-8-17(18)19)22(21)24(28)30-16-7-2-5-14(26)11-16/h15-22H,1-12H2.
What are the key properties of bis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate?
bis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate has a molecular weight of 416.51 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-oxocyclohexyl) tricyclo[5.2.1.02,6]decane-8,9-dicarboxylate is sourced from PubChem (CID 23599919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).