11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione

C25H22O4 — CID 135069601

IUPAC11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione
SMILESC=CCC12CC(=C)CC(CC=C)(C1=O)c1oc(-c3ccccc3)cc(=O)c1C2=O
InChIInChI=1S/C25H22O4/c1-4-11-24-14-16(3)15-25(12-5-2,23(24)28)22-20(21(24)27)18(26)13-19(29-22)17-9-7-6-8-10-17/h4-10,13H,1-3,11-12,14-15H2
InChIKeyXTKPTTNCZKDTTR-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.80
Rot. Bonds5

About 11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione

11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione (PubChem CID 135069601) has the molecular formula C25H22O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione.

Molecular Properties

Compound Name11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione
PubChem CID135069601
Molecular FormulaC25H22O4
Molecular Weight386.45 g/mol
Exact Mass386.15
IUPAC Name11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione
SMILESC=CCC12CC(=C)CC(CC=C)(C1=O)c1oc(-c3ccccc3)cc(=O)c1C2=O
InChIInChI=1S/C25H22O4/c1-4-11-24-14-16(3)15-25(12-5-2,23(24)28)22-20(21(24)27)18(26)13-19(29-22)17-9-7-6-8-10-17/h4-10,13H,1-3,11-12,14-15H2
InChIKeyXTKPTTNCZKDTTR-UHFFFAOYSA-N
XLogP4.80
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione?
The IUPAC name of 11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione (CID 135069601) is 11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione.
What is the SMILES notation for 11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione?
The canonical SMILES for 11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione is C=CCC12CC(=C)CC(CC=C)(C1=O)c1oc(-c3ccccc3)cc(=O)c1C2=O.
What is the InChIKey of 11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione?
The InChIKey is XTKPTTNCZKDTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O4/c1-4-11-24-14-16(3)15-25(12-5-2,23(24)28)22-20(21(24)27)18(26)13-19(29-22)17-9-7-6-8-10-17/h4-10,13H,1-3,11-12,14-15H2.
What are the key properties of 11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione?
11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione has a molecular weight of 386.45 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methylidene-4-phenyl-1,9-bis(prop-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),4-diene-6,8,13-trione is sourced from PubChem (CID 135069601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).