Cas no 122475-50-7 (2H-3,9a-Methano-1-benzoxepin-4,5,6,10-tetrol,5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-, 4,6,10-triacetate 5-benzoate,(3R,4R,5R,5aS,6S,9R,9aS,10R)-)

2H-3,9a-Methano-1-benzoxepin-4,5,6,10-tetrol,5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-, 4,6,10-triacetate 5-benzoate,(3R,4R,5R,5aS,6S,9R,9aS,10R)- structure
122475-50-7 structure
Product Name:2H-3,9a-Methano-1-benzoxepin-4,5,6,10-tetrol,5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-, 4,6,10-triacetate 5-benzoate,(3R,4R,5R,5aS,6S,9R,9aS,10R)-
CAS No:122475-50-7
MF:C30H38O11
MW:574.61613035202
CID:216911
Update Time:2024-03-01

2H-3,9a-Methano-1-benzoxepin-4,5,6,10-tetrol,5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-, 4,6,10-triacetate 5-benzoate,(3R,4R,5R,5aS,6S,9R,9aS,10R)- Chemical and Physical Properties

Names and Identifiers

    • 2H-3,9a-Methano-1-benzoxepin-4,5,6,10-tetrol,5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-, 4,6,10-triacetate 5-benzoate,(3R,4R,5R,5aS,6S,9R,9aS,10R)-
    • 2H-3,9a-Methano-1-benzoxepin-4,5,6,10-tetrol,5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-, 4,6,10-triacetate 5-benzoate,(
    • 2H-3,9a-Methano-1-benzoxepin-4,5,6,10-tetrol,5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-, 4,6,10-triacetate 5-benzoate,[3R-(3a,4a,5b,5aa,6a,9a,9aa,10R*)]-
    • Ejap 3
    • 2H-3,9a-Methano-1-benzoxepin-4,5,6,10-tetrol, 5a-[(acetyloxy)methyl]octahydro-2,2,9-trimethyl-, 4,6,10-triacetate 5-benzoate, (3R,4R,5R,5aS,6S,9R,9aS,10R)-
    • 2[3R-(3alpha,4alpha,5beta,5aalpha,6alpha,9alpha,9aalpha,10R*)]- 5a-[(Acetyloxy)methyl]octahydro-2,2,9-trimethyl-H-3,9a-methano-1-benzoxepin-4,5,6,10-tetrol 4,6,10-triacetate 5-benzoate
    • Inchi: 1S/C30H38O11/c1-16-13-14-22(37-18(3)32)29(15-36-17(2)31)26(40-27(35)21-11-9-8-10-12-21)24(38-19(4)33)23-25(39-20(5)34)30(16,29)41-28(23,6)7/h8-12,16,22-26H,13-15H2,1-7H3/t16-,22+,23-,24-,25-,26+,29+,30-/m1/s1
    • InChI Key: BVFLIUGCQWUBKI-GKPWECPNSA-N
    • SMILES: O1[C@]23[C@H](OC(=O)C)[C@@]([H])([C@@H](OC(=O)C)[C@H](OC(=O)C4=CC=CC=C4)[C@]2(COC(C)=O)[C@@H](OC(=O)C)CC[C@H]3C)C1(C)C

Computed Properties

  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 41
  • XLogP3: 3.47
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