(2S,6'R)-7-chloro-2',4,6-tris(13C)methoxy-6'-(13C)methyl(2,2',3,3',3a,4,4',5,5',6,6',7,7a-13C13)-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione

• ChemBase ID: 157659
• Molecular Formular: C17H17ClO6
• Molecular Mass: 369.64141225
• Monoisotopic Mass: 369.12839819
• SMILES: [13CH3][13C@@H]1[13CH2][13C](=O)[13CH]=[13C]([13C@@]21[13C](=O)[13c]1[13c]([13cH][13c]([13c]([13c]1O2)Cl)O[13CH3])O[13CH3])O[13CH3]
• Canonical SMILES: [13CH3]O[13C]1=[13CH][13C](=O)[13CH2][13C@H]([13C@@]21O[13c]1[13c]([13C]2=O)[13c](O[13CH3])[13cH][13c]([13c]1Cl)O[13CH3])[13CH3]
• InChI: InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1,12+1,13+1,14+1,15+1,16+1,17+1
• InChIKey: DDUHZTYCFQRHIY-ZHYGDYSESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,6'R)-7-chloro-2',4,6-tris(^1^3C)methoxy-6'-(^1^3C)methyl(2,2',3,3',3a,4,4',5,5',6,6',7,7a-^1^3C₁₃)-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione
• IUPAC Traditional name: (2S,6'R)-7-chloro-2',4,6-tris(^1^3C)methoxy-6'-(^1^3C)methyl(2,2',3,3',3a,4,4',5,5',6,6',7,7a-^1^3C₁₃)spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione
• Synonyms: (2S)-trans-7-Chloro-2′,4,6-trimethoxy-6′-methylspiro(benzofuran-2[3H],1′-[2]cyclohexene)-3,4′-dione-13C17 solution; Griseofulvin-13C17 solution

Database IDs

• EC Number: 200-835-2
• MDL Number: MFCD19704817
• PubChem SID: 162251796
• PubChem CID: 71312580

CALCULATED PROPERTIES

• Acid pKa: 17.688671
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1721375
• LogD (pH = 7.4): 2.1721375
• Log P: 2.1721375
• Molar Refractivity: 87.8459 cm^3
• Polarizability: 33.75892 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F
• Mass Shift: M+17

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Concentration: 25 μg/mL in acetonitrile
• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): 13C17H17ClO6

DETAILS

Sigma Aldrich - 32491

General description
Certan Vial
Legal Information
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