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89510-41-8 | 1,2-Naphthalenediol, 3-bromo-4-(3-methyl-2-butenyl)-, diacetate
CAS No: 89510-41-8 Catalog No: AG00417M MDL No:
Product Description
Catalog Number:
AG00417M
Chemical Name:
1,2-Naphthalenediol, 3-bromo-4-(3-methyl-2-butenyl)-, diacetate
CAS Number:
89510-41-8
Molecular Formula:
C19H23BrO6
Molecular Weight:
427.2863
IUPAC Name:
acetic acid;3-bromo-4-(3-methylbut-2-enyl)naphthalene-1,2-diol
InChI:
InChI=1S/C15H15BrO2.2C2H4O2/c1-9(2)7-8-11-10-5-3-4-6-12(10)14(17)15(18)13(11)16;2*1-2(3)4/h3-7,17-18H,8H2,1-2H3;2*1H3,(H,3,4)
InChI Key:
KKYANJOUXACNCO-UHFFFAOYSA-N
SMILES:
CC(=CCc1c(Br)c(O)c(c2c1cccc2)O)C.CC(=O)O.CC(=O)O
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
426.068g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
427.291g/mol
Monoisotopic Mass:
426.068g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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