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89329-12-4 | 2H-1-Benzopyran-3,5,7-triol,3,4-dihydro-2-[2-(4-nitrophenyl)-2-phenyl-1,3-benzodioxol-5-yl]-, (2R-trans)-(9CI)
CAS No: 89329-12-4 Catalog No: AG003ZKC MDL No:
Product Description
Catalog Number:
AG003ZKC
Chemical Name:
2H-1-Benzopyran-3,5,7-triol,3,4-dihydro-2-[2-(4-nitrophenyl)-2-phenyl-1,3-benzodioxol-5-yl]-, (2R-trans)-(9CI)
CAS Number:
89329-12-4
Molecular Formula:
C28H21NO8
Molecular Weight:
499.4682
IUPAC Name:
(2R,3S)-2-[2-(4-nitrophenyl)-2-phenyl-1,3-benzodioxol-5-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
InChI:
InChI=1S/C28H21NO8/c30-20-13-22(31)21-15-23(32)27(35-25(21)14-20)16-6-11-24-26(12-16)37-28(36-24,17-4-2-1-3-5-17)18-7-9-19(10-8-18)29(33)34/h1-14,23,27,30-32H,15H2/t23-,27+,28?/m0/s1
InChI Key:
TZIOWTSBLLCTJO-QFIHXRDCSA-N
SMILES:
Oc1cc2O[C@H](c3ccc4c(c3)OC(O4)(c3ccccc3)c3ccc(cc3)[N+](=O)[O-])[C@H](Cc2c(c1)O)O
EC Number:
289-490-7
Properties
Complexity:
809
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
499.127g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
499.475g/mol
Monoisotopic Mass:
499.127g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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