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Chemical ID: 6918587
Chemical ID:
6918587
Name [?]:
None
SMILES [?]:
CC(C)(C1Cc2c(cc3c(c2OC)c(=O)cc(o3)CO)O1)O
InChi [?]:
InChI=1/C16H18O6/c1-16(2,19)13-5-9-11(22-13)6-12-14(15(9)20-3)10(18)4-8(7-17)21-12/h4,6,13,17,19H,5,7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,13,16,5,8,19,17,6,14,7,9,4,10,11,2,20,15,22,12,18,21/E:(1,2)/rA:22cCCCCCCCCCCCOCCOCCOCOOO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s10;d14;s14;d16;s9s17;s17;s19;s4s7;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18O6 |
All Atoms: | 40 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.72569 |
Area: | 477.346 |
Solvation: | -7.20796 |
Coulombic: | -60.9715 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 306.311 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.76 |
LogP (Chemaxon): | 0.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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