pentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione

C22H32O2 — CID 5254677

IUPACpentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione
SMILESO=C1CC2CCCCC3C45CCCCCC(CC(=O)C4C3(C1)C2)C5
InChIInChI=1S/C22H32O2/c23-17-10-15-7-3-4-8-19-21-9-5-1-2-6-16(12-21)11-18(24)20(21)22(19,13-15)14-17/h15-16,19-20H,1-14H2
InChIKeySWNJGUSUTVYPFJ-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.09
Rot. Bonds

About pentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione

pentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione (PubChem CID 5254677) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is pentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione.

Molecular Properties

Compound Namepentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione
PubChem CID5254677
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Namepentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione
SMILESO=C1CC2CCCCC3C45CCCCCC(CC(=O)C4C3(C1)C2)C5
InChIInChI=1S/C22H32O2/c23-17-10-15-7-3-4-8-19-21-9-5-1-2-6-16(12-21)11-18(24)20(21)22(19,13-15)14-17/h15-16,19-20H,1-14H2
InChIKeySWNJGUSUTVYPFJ-UHFFFAOYSA-N
XLogP5.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of pentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione?
The IUPAC name of pentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione (CID 5254677) is pentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione.
What is the SMILES notation for pentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione?
The canonical SMILES for pentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione is O=C1CC2CCCCC3C45CCCCCC(CC(=O)C4C3(C1)C2)C5.
What is the InChIKey of pentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione?
The InChIKey is SWNJGUSUTVYPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c23-17-10-15-7-3-4-8-19-21-9-5-1-2-6-16(12-21)11-18(24)20(21)22(19,13-15)14-17/h15-16,19-20H,1-14H2.
What are the key properties of pentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione?
pentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione has a molecular weight of 328.50 g/mol, XLogP of 5.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[13.5.1.17,11.01,12.02,11]docosane-9,13-dione is sourced from PubChem (CID 5254677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).