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Chemical ID: 7029537
Chemical ID:
7029537
Name [?]:
4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(4-hydroxyphenyl)-1-(3-methoxypropyl)-5H-pyrrol-2-one
SMILES [?]:
COCCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)O
InChi [?]:
InChI=1/C23H23NO7/c1-29-10-2-9-24-20(14-3-6-16(25)7-4-14)19(22(27)23(24)28)21(26)15-5-8-17-18(13-15)31-12-11-30-17/h3-8,13,20,25,27H,2,9-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,26,30,16,27,29,17,5,3,23,22,20,25,15,28,18,19,8,7,13,9,10,6,31,14,12,11,2,24,21/E:(3,4)(6,7)/rA:31cCOCCCNCCCCOOCOCCCCCCOCCOCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s7;d8;s6s9;d10;s9;s8;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s7;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23NO7 |
All Atoms: | 54 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.2489 |
Area: | 653.889 |
Solvation: | -8.09833 |
Coulombic: | -81.5971 |
Bond Count [?]
All: | 34 |
Single: | 25 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 425.431 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.58 |
LogP (Chemaxon): | 1.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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