(3R-(3alpha,4beta,5beta,5aalpha,6alpha,7alpha,9beta,9aalpha,10R*))-Octahydro-2,2,5a,9-Tetramethyl-2H-3,9a-Methano-1-Benzoxepin-4,5,6,7,9,10-Hexol 6,10-Diacetate 4,5-Dibenzoate
[CAS# 111514-63-7]

Identification

• Name: (3R-(3alpha,4beta,5beta,5aalpha,6alpha,7alpha,9beta,9aalpha,10R*))-Octahydro-2,2,5a,9-Tetramethyl-2H-3,9a-Methano-1-Benzoxepin-4,5,6,7,9,10-Hexol 6,10-Diacetate 4,5-Dibenzoate
• Synonyms: 2H-3,9A-Methano-1-Benzoxepin-4,5,6,7,9,10-Hexol, Octahydro-2,2,5A,9-Tetramethyl-, 6,10-Diacetate 4,5-Dibenzoate, (3R-(3Alpha,4Beta,5Beta,5Aalpha,6Alpha,7Alpha,9Beta,9Aalpha,10R*))-; C-2 Triptofordin; Triptofordin C 2
• Molecular Formula: C₃₃H₃₈O₁₁
• Molecular Weight: 610.66
• CAS Registry Number: 111514-63-7
• SMILES: [C@@H]15C(OC4([C@@]([C@@H]([C@@H]1OC(C2=CC=CC=C2)=O)OC(C3=CC=CC=C3)=O)([C@@H]([C@@H](C[C@]4(O)C)O)OC(C)=O)C)[C@@H]5OC(C)=O)(C)C
• InChI: 1S/C33H38O11/c1-18(34)40-25-22(36)17-31(5,39)33-26(41-19(2)35)23(30(3,4)44-33)24(42-28(37)20-13-9-7-10-14-20)27(32(25,33)6)43-29(38)21-15-11-8-12-16-21/h7-16,22-27,36,39H,17H2,1-6H3/t22-,23-,24-,25-,26-,27-,31-,32-,33?/m1/s1
• InChIKey: FOIOSVGAFMLLDU-QGCFOTDLSA-N

Properties

• Density: 1.352g/cm³ (Cal.)
• Boiling point: 684.718°C at 760 mmHg (Cal.)
• Flash point: 212.664°C (Cal.)