(3S,4aS,6aR,8R,13bS)-3,4,4a,5,6,6a-hexahydro-3-methoxy-5-methyl-8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-8-ol
[CAS# 17322-84-8]

Identification

• Name: (3S,4aS,6aR,8R,13bS)-3,4,4a,5,6,6a-hexahydro-3-methoxy-5-methyl-8H-[1,3]Dioxolo[6,7][2]benzopyrano[3,4-c]indol-8-ol
• Synonyms: Pretazettine; Aids004444; 3,4,4A,5,6,6A-Hexahydro-3-Methoxy-5-Methyl-8H- (1,3)Dioxolo(6,7)(2)Benzopyrano(3,4-C)Indol-8-Ol (Stereoisomer)
• Molecular Formula: C₁₈H₂₁NO₅
• Molecular Weight: 331.37
• CAS Registry Number: 17322-84-8
• SMILES: [C@@]345C2=CC1=C(OCO1)C=C2[C@@H](O[C@H]3CN([C@H]4C[C@@H](C=C5)OC)C)O
• InChI: 1S/C18H21NO5/c1-19-8-16-18(4-3-10(21-2)5-15(18)19)12-7-14-13(22-9-23-14)6-11(12)17(20)24-16/h3-4,6-7,10,15-17,20H,5,8-9H2,1-2H3/t10-,15+,16+,17-,18+/m1/s1
• InChIKey: KLJOYDMUWKSYBP-YNBLHMCPSA-N

Properties

• Density: 1.411g/cm³ (Cal.)
• Boiling point: 499.567°C at 760 mmHg (Cal.)
• Flash point: 255.929°C (Cal.)