Chemical ID: 4464073

COc1ccc(c2c1C(=O)C3C2CC(CC3=O)CC(=O)OC)Br
Chemical ID:
4464073
Name [?]:
methyl 2-(5-bromo-8-methoxy-1,9-dioxo-3,4,4a,9a-tetrahydro-2H-fluoren-3-yl)acetate
SMILES [?]:
COc1ccc(c2c1C(=O)C3C2CC(CC3=O)CC(=O)OC)Br
InChi [?]:
InChI=1/C17H17BrO5/c1-22-12-4-3-10(18)14-9-5-8(7-13(20)23-2)6-11(19)15(9)17(21)16(12)14/h3-4,8-9,15H,5-7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,5,4,13,15,18,14,12,6,16,3,19,7,11,8,9,23,17,20,10,2,21/rA:23cCOCCCCCCCOCCCCCCOCCOOCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s7s11;s12;s13;s14;s11s15;d16;s14;s18;d19;s19;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17BrO5
All Atoms:23
Heavy Atoms:23
Chiral Atoms:3
ZAP Information [?]
Total:5.45666
Area:506.771
Solvation:-7.21262
Coulombic:-36.0042
Bond Count [?]
All:25
Single:19
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:381.218
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:1.83
LogP (Chemaxon):2.41

Name Annotations

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Descriptor Annotations

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