Cas no 30951-40-7 (2,4-Cyclohexadiene-1-acetonitrile,3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1R,6S)-)
30951-40-7 structure
Product Name:2,4-Cyclohexadiene-1-acetonitrile,3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1R,6S)-
CAS No:30951-40-7
MF:C9H9Br2NO3
MW:338.980661153793
CID:313176
PubChem ID:100307
Update Time:2025-04-19
2,4-Cyclohexadiene-1-acetonitrile,3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1R,6S)- Chemical and Physical Properties
Names and Identifiers
-
- 2,4-Cyclohexadiene-1-acetonitrile,3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1R,6S)-
- 2-[(1R,6S)-3,5-dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl]acetonitrile
- (-)3,5-Dibromo-1(ax),6(ax)dihydroxy-4-methoxycyclohexa-2,4-diene-1-acetonitrile
- (-)-Aeroplysinin 1
- AEROPLYSININ-I (RACEMIC)
- Zamamistatin
- (+-)-Aeroplysinin I
- 2,4-Cyclohexadiene-1-acetonitrile, 3,5-dibromo-1,6-dihydroxy-4-methoxy-, trans-(+-)-
- 30951-40-7
- NSC 286160
- (-)-Aeroplysinin I
- 28656-91-9
- 52153-47-6
-
- Inchi： 1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3/t8-,9-/m1/s1
- InChI Key： BGYNLOSBKBOJJD-RKDXNWHRSA-N
- SMILES： BrC1=C(C(=C[C@](CC#N)([C@@H]1O)O)Br)OC
Computed Properties
- Exact Mass: 338.892872
- Monoisotopic Mass: 336.894918
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 382
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.5
- Topological Polar Surface Area: 73.5
2,4-Cyclohexadiene-1-acetonitrile,3,5-dibromo-1,6-dihydroxy-4-methoxy-, (1R,6S)- Related Literature
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Ernesto Fattorusso,Luigi Minale,Guido Sodano J. Chem. Soc. D 1970 751
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D. B. Cosulich,F. M. Lovell J. Chem. Soc. D 1971 397
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Paul M. Dewick Nat. Prod. Rep. 1998 15 17
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4. Aeroplysinin-2, a dibromolactone from marine sponges Aplysina(Verongia)aerophoba and Ianthella sp.L. Minale,G. Sodano,W. R. Chan,A. M. Chen J. Chem. Soc. Chem. Commun. 1972 674
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5. Index pages
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