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Chemical ID: 4556127
Chemical ID:
4556127
Name [?]:
2-(2,6-dioxabicyclo[5.4.0]undeca-8,10,12-trien-9-yl)-6-methyl-chroman-4-one
SMILES [?]:
Cc1ccc2c(c1)C(=O)CC(O2)c3ccc4c(c3)OCCCO4
InChi [?]:
InChI=1/C19H18O4/c1-12-3-5-16-14(9-12)15(20)11-18(23-16)13-4-6-17-19(10-13)22-8-2-7-21-17/h3-6,9-10,18H,2,7-8,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,3,14,4,15,22,20,7,18,10,2,13,6,8,5,16,11,17,9,23,19,12/rA:23cCCCCCCCCOCCOCCCCCCOCCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s5s11;s11;s13;d14;s15;d16;d13s17;s17;s19;s20;s21;s16s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.2541 |
Area: | 492.004 |
Solvation: | -5.046 |
Coulombic: | -31.3384 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 310.344 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.62 |
LogP (Chemaxon): | 2.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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