6-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)-2H-chromen-2-one

• ChemBase ID: 194533
• Molecular Formular: C19H19NO3
• Molecular Mass: 309.35906
• Monoisotopic Mass: 309.13649347
• SMILES: [C@@H]12C([C@@H]1CC(=O)/C/2=C(\Nc1cc2c(oc(=O)cc2)cc1)/C)(C)C
• Canonical SMILES: O=c1ccc2c(o1)ccc(c2)N/C(=C/1\C(=O)C[C@@H]2[C@H]1C2(C)C)/C
• InChI: InChI=1S/C19H19NO3/c1-10(17-14(21)9-13-18(17)19(13,2)3)20-12-5-6-15-11(8-12)4-7-16(22)23-15/h4-8,13,18,20H,9H2,1-3H3/b17-10+/t13-,18-/m1/s1
• InChIKey: PNUQCGVJIJFTAX-UEUIVZJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)-2H-chromen-2-one
• IUPAC Traditional name: 6-({1-[(1S,2Z,5R)-6,6-dimethyl-3-oxobicyclo[3.1.0]hexan-2-ylidene]ethyl}amino)chromen-2-one

Database IDs

• PubChem SID: 164250443
• PubChem CID: 7069597

CALCULATED PROPERTIES

• Acid pKa: 16.955034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4740844
• LogD (pH = 7.4): 2.4740856
• Log P: 2.4740858
• Molar Refractivity: 91.0199 cm^3
• Polarizability: 33.621895 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds