(3S,3aR,4R,4'abeta,7'alpha,7aR,9'aalpha)-3,3a,5,5',6,6',7,7',7a,8'-Decahydro-3,5'alpha-Dihydroxy-7alpha-Methyl-8'-Methylenespiro[Isobenzofuran-4(1H),4'(3'H)-[1H-7,9a]Methanocyclohepta[c]Pyran]-1',9'(4'aH)-Dione
[CAS# 66548-00-3]

Identification

• Name: (3S,3aR,4R,4'abeta,7'alpha,7aR,9'aalpha)-3,3a,5,5',6,6',7,7',7a,8'-Decahydro-3,5'alpha-Dihydroxy-7alpha-Methyl-8'-Methylenespiro[Isobenzofuran-4(1H),4'(3'H)-[1H-7,9a]Methanocyclohepta[c]Pyran]-1',9'(4'aH)-Dione
• Synonyms: Shikodonin
• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.42
• CAS Registry Number: 66548-00-3
• SMILES: [C@]34([C@H]1[C@]2(C[C@@H](C[C@H]1O)C(C2=O)=C)C(OC3)=O)[C@H]5[C@@](CCC4)(CO[C@@H]5O)C
• InChI: 1S/C20H26O6/c1-10-11-6-12(21)13-19(9-26-17(24)20(13,7-11)15(10)22)5-3-4-18(2)8-25-16(23)14(18)19/h11-14,16,21,23H,1,3-9H2,2H3/t11-,12-,13+,14-,16+,18+,19-,20+/m1/s1
• InChIKey: BTRYMTRPHJVMRG-KTSQQWMFSA-N

Properties

• Density: 1.374g/cm³ (Cal.)
• Boiling point: 623.649°C at 760 mmHg (Cal.)
• Flash point: 225.277°C (Cal.)