11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),12,14,16,18-heptaene-9,10-dione

• ChemBase ID: 306056
• Molecular Formular: C18H11NO4
• Molecular Mass: 305.28424
• Monoisotopic Mass: 305.06880784
• SMILES: n1(c2c3c(c(=O)c1=O)cc1c(c3c3c(c2)cccc3)OCO1)C
• Canonical SMILES: Cn1c2cc3ccccc3c3c2c(c(=O)c1=O)cc1c3OCO1
• InChI: InChI=1S/C18H11NO4/c1-19-12-6-9-4-2-3-5-10(9)15-14(12)11(16(20)18(19)21)7-13-17(15)23-8-22-13/h2-7H,8H2,1H3
• InChIKey: RZIGKFTVXWUUCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1,6,8(20),12,14,16,18-heptaene-9,10-dione
• IUPAC Traditional name: 11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icosa-1,6,8(20),12,14,16,18-heptaene-9,10-dione
• Synonyms: Cepharadione A

Database IDs

• CAS Number: 55610-01-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4177966
• LogD (pH = 7.4): 2.4177966
• Log P: 2.4177966
• Molar Refractivity: 82.2582 cm^3
• Polarizability: 33.853413 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder

Product Information

• Purity: 97.5