4-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 126107
• Molecular Formular: C21H22O4
• Molecular Mass: 338.39698
• Monoisotopic Mass: 338.15180918
• SMILES: CC(=CCC/C(=C/COc1c2ccc(=O)oc2cc2c1cco2)/C)C
• Canonical SMILES: C/C(=C\COc1c2ccoc2cc2c1ccc(=O)o2)/CCC=C(C)C
• InChI: InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3
• InChIKey: DBMJZOMNXBSRED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 4-[(3,7-dimethylocta-2,6-dien-1-yl)oxy]furo[3,2-g]chromen-7-one
• Synonyms: Bergamotine; 5-Geranoxypsoralen; Bergamottin; Bergaptin; Bergamottin; 香柠檬亭; 香柠檬素; 佛手柑素

Database IDs

• CAS Number: 7380-40-7
• MDL Number: MFCD00017409
• Beilstein Number: 1353914
• PubChem SID: 24845158; 162220448
• PubChem CID: 5471349
• CHEMBL: 1078442
• Chemspider ID: 4581520
• Wikipedia Title: Bergamottin

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8057723
• LogD (pH = 7.4): 4.8057723
• Log P: 4.8057723
• Molar Refractivity: 99.7737 cm^3
• Polarizability: 38.69909 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-56 °C; 75-80 °C

Safety Information

• German water hazard class: 3
• Safety Statements: R
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CYP3A4(1576)

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: analytical standard, for terpene analysis
• Empirical Formula (Hill Notation): C21H22O4