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861890-94-0 | Benzoic acid, 3,4,5-tris[[4-[[(1R)-1-methylheptyl]oxy]phenyl]methoxy]-
CAS No: 861890-94-0 Catalog No: AG004SW1 MDL No:
Product Description
Catalog Number:
AG004SW1
Chemical Name:
Benzoic acid, 3,4,5-tris[[4-[[(1R)-1-methylheptyl]oxy]phenyl]methoxy]-
CAS Number:
861890-94-0
Molecular Formula:
C52H72O8
Molecular Weight:
825.1233
IUPAC Name:
3,4,5-tris[[4-[(2R)-octan-2-yl]oxyphenyl]methoxy]benzoic acid
InChI:
InChI=1S/C52H72O8/c1-7-10-13-16-19-39(4)58-46-28-22-42(23-29-46)36-55-49-34-45(52(53)54)35-50(56-37-43-24-30-47(31-25-43)59-40(5)20-17-14-11-8-2)51(49)57-38-44-26-32-48(33-27-44)60-41(6)21-18-15-12-9-3/h22-35,39-41H,7-21,36-38H2,1-6H3,(H,53,54)/t39-,40-,41-/m1/s1
InChI Key:
HKIKNVYKDKXUOF-MHEUVVKCSA-N
SMILES:
CCCCCC[C@H](Oc1ccc(cc1)COc1c(OCc2ccc(cc2)O[C@@H](CCCCCC)C)cc(cc1OCc1ccc(cc1)O[C@@H](CCCCCC)C)C(=O)O)C
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
824.523g/mol
Formal Charge:
0
Heavy Atom Count:
60
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
825.14g/mol
Monoisotopic Mass:
824.523g/mol
Rotatable Bond Count:
31
Topological Polar Surface Area:
92.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
15.7
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