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Chemical ID: 4570483
Chemical ID:
4570483
Name [?]:
[3-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)-6-ethyl-4-oxo-chromen-7-yl] 3,4,5-trimethoxybenzoate
SMILES [?]:
CCc1cc2c(cc1OC(=O)c3cc(c(c(c3)OC)OC)OC)occ(c2=O)c4ccc5c(c4)OCCCO5
InChi [?]:
InChI=1/C30H28O9/c1-5-17-11-20-24(15-23(17)39-30(32)19-13-26(33-2)29(35-4)27(14-19)34-3)38-16-21(28(20)31)18-7-8-22-25(12-18)37-10-6-9-36-22/h7-8,11-16H,5-6,9-10H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,19,23,21,2,37,30,31,38,36,4,34,17,13,7,25,3,29,12,5,26,32,8,6,33,16,14,27,15,10,28,11,18,22,20,39,35,24,9/E:(2,3)(13,14)(26,27)(33,34)/rA:39nCCCCCCCCOCOCCCCCCOCOCOCOCCCOCCCCCCOCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s14;s22;s6;s24;d25;s5s26;d27;s26;s29;d30;s31;d32;d29s33;s33;s35;s36;s37;s32s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H28O9 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.97847 |
Area: | 762.589 |
Solvation: | -10.0863 |
Coulombic: | -70.8852 |
Bond Count [?]
All: | 43 |
Single: | 31 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 532.538 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 5.05 |
LogP (Chemaxon): | 4.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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