Chemical ID: 5813763

COc1cc(ccc1OC(=O)C23CC4CC(C2)CC(C4)C3)C=C5C(=O)c6ccccc6C5=O
Chemical ID:
5813763
Name [?]:
[4-[(1,3-dioxoindan-2-ylidene)methyl]-2-methoxy-phenyl] adamantane-1-carboxylate
SMILES [?]:
COc1cc(ccc1OC(=O)C23CC4CC(C2)CC(C4)C3)C=C5C(=O)c6ccccc6C5=O
InChi [?]:
InChI=1/C28H26O5/c1-32-24-12-16(11-22-25(29)20-4-2-3-5-21(20)26(22)30)6-7-23(24)33-27(31)28-13-17-8-18(14-28)10-19(9-17)15-28/h2-7,11-12,17-19H,8-10,13-15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,29,27,30,6,7,15,18,20,22,4,17,13,21,5,16,14,19,26,31,23,8,3,24,32,10,12,25,33,11,2,9/E:(2,3)(4,5)(8,9,10)(13,14,15)(17,18,19)(20,21)(25,26)(29,30)/rA:33nCOCCCCCCOCOCCCCCCCCCCCCCOCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s16;s18;s14s19;s12s19;s5;d22;s23;d24;s24;s26;d27;s28;d29;d26s30;s23s31;d32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H26O5
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:11.0805
Area:638.22
Solvation:-4.87503
Coulombic:-44.4566
Bond Count [?]
All:38
Single:28
Double:10
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:442.503
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:5.69
LogP (Chemaxon):5.11

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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