pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

C15H16O2 — CID 20720524

IUPACpentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESO=C1CC(=O)C2C3CC(C12)C1C2C=CC(C2)C31
InChIInChI=1S/C15H16O2/c16-10-5-11(17)15-9-4-8(14(10)15)12-6-1-2-7(3-6)13(9)12/h1-2,6-9,12-15H,3-5H2
InChIKeyRJKMEWVHRXHLEQ-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.85
Rot. Bonds

About pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione

pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (PubChem CID 20720524) has the molecular formula C15H16O2 and a molecular weight of 228.29 g/mol. Its IUPAC name is pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.

Molecular Properties

Compound Namepentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
PubChem CID20720524
Molecular FormulaC15H16O2
Molecular Weight228.29 g/mol
Exact Mass228.12
IUPAC Namepentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
SMILESO=C1CC(=O)C2C3CC(C12)C1C2C=CC(C2)C31
InChIInChI=1S/C15H16O2/c16-10-5-11(17)15-9-4-8(14(10)15)12-6-1-2-7(3-6)13(9)12/h1-2,6-9,12-15H,3-5H2
InChIKeyRJKMEWVHRXHLEQ-UHFFFAOYSA-N
XLogP1.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The IUPAC name of pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione (CID 20720524) is pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione.
What is the SMILES notation for pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The canonical SMILES for pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is O=C1CC(=O)C2C3CC(C12)C1C2C=CC(C2)C31.
What is the InChIKey of pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
The InChIKey is RJKMEWVHRXHLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2/c16-10-5-11(17)15-9-4-8(14(10)15)12-6-1-2-7(3-6)13(9)12/h1-2,6-9,12-15H,3-5H2.
What are the key properties of pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione?
pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione has a molecular weight of 228.29 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione is sourced from PubChem (CID 20720524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).