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Chemical ID: 4259897
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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