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125-20-2 | 1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-
CAS No: 125-20-2 Catalog No: AG000MYL MDL No:MFCD00005909
Product Description
Catalog Number:
AG000MYL
Chemical Name:
1(3H)-Isobenzofuranone, 3,3-bis[4-hydroxy-2-methyl-5-(1-methylethyl)phenyl]-
CAS Number:
125-20-2
Molecular Formula:
C28H30O4
Molecular Weight:
430.5354
MDL Number:
MFCD00005909
IUPAC Name:
3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one
InChI:
InChI=1S/C28H30O4/c1-15(2)20-13-23(17(5)11-25(20)29)28(22-10-8-7-9-19(22)27(31)32-28)24-14-21(16(3)4)26(30)12-18(24)6/h7-16,29-30H,1-6H3
InChI Key:
LDKDGDIWEUUXSH-UHFFFAOYSA-N
SMILES:
O=C1OC(c2c1cccc2)(c1cc(C(C)C)c(cc1C)O)c1cc(C(C)C)c(cc1C)O
EC Number:
204-729-7
UNII:
YG5I28WSQP
NSC Number:
2186
Properties
Complexity:
636
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
430.214g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
430.544g/mol
Monoisotopic Mass:
430.214g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
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