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)-)
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
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)- Related Literature
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Veluru Jagadeesh babu,Sesha Vempati RSC Adv., 2015,5, 66367-66375
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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