Chemical ID: 6420356

c1cc(c(c2c1c(c-3ccc(=O)c(c3o2)O)C4CCCCC4C(=O)O)O)O
Chemical ID:
6420356
Name [?]:
2-(4,5,6-trihydroxy-3-oxo-xanthen-9-yl)cyclohexane-1-carboxylic acid
SMILES [?]:
c1cc(c(c2c1c(c-3ccc(=O)c(c3o2)O)C4CCCCC4C(=O)O)O)O
InChi [?]:
InChI=1/C20H18O7/c21-13-7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(22)17(24)19(12)27-18(11)16(13)23/h5-10,21,23-24H,1-4H2,(H,25,26)
InChi Info:
AuxInfo=1/1/N:19,20,18,21,1,9,2,10,17,22,6,8,3,11,7,4,13,5,14,23,27,12,26,16,24,25,15/E:(25,26)/rA:27cCCCCCCCCCCCOCCOOCCCCCCCOOOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s10;d11;s11;s8d13;s5s14;s13;s7;s17;s18;s19;s20;s17s21;s22;d23;s23;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18O7
All Atoms:27
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:5.74857
Area:505.118
Solvation:-6.87938
Coulombic:-90.4137
Bond Count [?]
All:30
Single:22
Double:8
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:370.353
H-Bond Donors:4
H-Bond Acceptors:6
XLogP:3.15
LogP (Chemaxon):4.57

Name Annotations

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Descriptor Annotations

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