(11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one

C18H22O4 — CID 15832627

IUPAC(11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one
SMILESCC12COC/C=C/COCc3ccccc3COC(=O)C1C2
InChIInChI=1S/C18H22O4/c1-18-10-16(18)17(19)22-12-15-7-3-2-6-14(15)11-20-8-4-5-9-21-13-18/h2-7,16H,8-13H2,1H3/b5-4+
InChIKeyBFJNZDUFSJXMRO-SNAWJCMRSA-N
MW302.37 g/mol
LogP2.86
Rot. Bonds

About (11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one

(11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one (PubChem CID 15832627) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one.

Molecular Properties

Compound Name(11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one
PubChem CID15832627
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one
SMILESCC12COC/C=C/COCc3ccccc3COC(=O)C1C2
InChIInChI=1S/C18H22O4/c1-18-10-16(18)17(19)22-12-15-7-3-2-6-14(15)11-20-8-4-5-9-21-13-18/h2-7,16H,8-13H2,1H3/b5-4+
InChIKeyBFJNZDUFSJXMRO-SNAWJCMRSA-N
XLogP2.86
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one 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 (11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one?
The IUPAC name of (11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one (CID 15832627) is (11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one.
What is the SMILES notation for (11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one?
The canonical SMILES for (11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one is CC12COC/C=C/COCc3ccccc3COC(=O)C1C2.
What is the InChIKey of (11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one?
The InChIKey is BFJNZDUFSJXMRO-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H22O4/c1-18-10-16(18)17(19)22-12-15-7-3-2-6-14(15)11-20-8-4-5-9-21-13-18/h2-7,16H,8-13H2,1H3/b5-4+.
What are the key properties of (11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one?
(11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one has a molecular weight of 302.37 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-7-methyl-3,9,14-trioxatricyclo[14.4.0.05,7]icosa-1(20),11,16,18-tetraen-4-one is sourced from PubChem (CID 15832627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).