Chemical ID: 4259897

Cc1cc(c(cc1C2(c3ccccc3C(=O)O2)c4cc(c(cc4C)O)C(C)C)C(C)C)O
Chemical ID:
4259897
Name [?]:
3,3-bis(4-hydroxy-5-isopropyl-2-methyl-phenyl)isobenzofuran-1-one
SMILES [?]:
Cc1cc(c(cc1C2(c3ccccc3C(=O)O2)c4cc(c(cc4C)O)C(C)C)C(C)C)O
InChi [?]:
InChI=1/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 Info:
AuxInfo=1/0/N:27,28,30,31,24,1,12,11,13,10,22,3,19,6,26,29,23,2,14,20,5,9,18,7,21,4,15,8,25,32,16,17/E:(1,2,3,4)(5,6)(11,12)(13,14)(15,16)(17,18)(20,21)(23,24)(25,26)(29,30)/rA:32nCCCCCCCCCCCCCCCOOCCCCCCCOCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;s8s15;s8;s18;d19;s20;d21;d18s22;s23;s21;s20;s26;s26;s5;s29;s29;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H30O4
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:11.5194
Area:610.184
Solvation:-3.73522
Coulombic:-56.548
Bond Count [?]
All:35
Single:25
Double:10
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:430.535
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:7.21
LogP (Chemaxon):7.72

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Descriptor Annotations

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