13,15-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione

• ChemBase ID: 105743
• Molecular Formular: C18H22O5
• Molecular Mass: 318.36428
• Monoisotopic Mass: 318.1467238
• SMILES: CC1CCCC(=O)CCC/C=C/c2c(O)cc(O)cc2C(=O)O1
• Canonical SMILES: CC1CCCC(=O)CCC/C=C/c2c(C(=O)O1)cc(O)cc2O
• InChI: InChI=1S/C18H22O5/c1-12-6-5-8-13(19)7-3-2-4-9-15-16(18(22)23-12)10-14(20)11-17(15)21/h4,9-12,20-21H,2-3,5-8H2,1H3
• InChIKey: IDRIRNCRDAJRDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13,15-dihydroxy-3-methyl-3,4,5,6,7,8,9,10-octahydro-1H-2-benzoxacyclotetradecine-1,7-dione
• IUPAC Traditional name: 13,15-dihydroxy-3-methyl-4,5,6,8,9,10-hexahydro-3H-2-benzoxacyclotetradecine-1,7-dione
• Synonyms: Compound F-2; 14,16-Dihydroxy-3-methyl-7-oxo-trans-benzoxacyclotetradec-11-en-1-one; FES; F-2 Toxin; Fusarium toxin; Mycotoxin F2; (-)-Zearalenone; (s)-Zearalenone; (10s)-Zearalenone; ZEARALENONE

Database IDs

• CAS Number: 17924-92-4
• EC Number: 241-864-0
• PubChem SID: 162092908
• PubChem CID: 13829024

CALCULATED PROPERTIES

• Acid pKa: 8.487142
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7237215
• LogD (pH = 7.4): 3.6901379
• Log P: 3.7241657
• Molar Refractivity: 88.3395 cm^3
• Polarizability: 33.565025 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-162°C

Safety Information

• Storage Condition: 0°C
• RTECS: DM2550000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38-40-46
• Safety Statements: S:26-36/37/39-45

DETAILS

MP Biomedicals - 02193908

Crystalline