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Chemical ID: 3963982
Chemical ID:
3963982
Name [?]:
None
SMILES [?]:
CCCc1cc(=O)oc2c1c3c(c4c2C(C(C(O4)C)C)O)CCC(O3)(C)C
InChi [?]:
InChI=1/C22H28O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h10-12,18,24H,6-9H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,20,19,26,27,2,3,22,23,5,16,17,4,12,6,10,14,15,13,11,9,24,7,21,18,8,25/E:(4,5)/rA:27cCCCCCCOOCCCCCCCCCOCCOCCCOCC/rB:s1;s2;s3;d4;s5;d6;s6;s8;s4s9;d10;s11;d12;d9s13;s14;s15;s16;s13s17;s17;s16;s15;s12;s22;s23;s11s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 9.1277 |
Area: | 537.866 |
Solvation: | -4.31894 |
Coulombic: | -50.4562 |
Bond Count [?]
All: | 30 |
Single: | 25 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 372.455 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.27 |
LogP (Chemaxon): | 4.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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