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113963-45-4 | Cyclohexaneacetic acid, 4-ethenyl-2-hydroxy-3-[1-(hydroxymethyl)ethenyl]-6-(3-hydroxy-2-methyl-1-oxopropoxy)-4-methyl-α-methylene-, methyl ester
CAS No: 113963-45-4 Catalog No: AG000A5O MDL No:
Product Description
Catalog Number:
AG000A5O
Chemical Name:
Cyclohexaneacetic acid, 4-ethenyl-2-hydroxy-3-[1-(hydroxymethyl)ethenyl]-6-(3-hydroxy-2-methyl-1-oxopropoxy)-4-methyl-α-methylene-, methyl ester
CAS Number:
113963-45-4
Molecular Formula:
C20H30O7
Molecular Weight:
382.4480
IUPAC Name:
[5-ethenyl-3-hydroxy-4-(3-hydroxyprop-1-en-2-yl)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-5-methylcyclohexyl] 3-hydroxy-2-methylpropanoate
InChI:
InChI=1S/C20H30O7/c1-7-20(5)8-14(27-18(24)12(3)10-22)15(13(4)19(25)26-6)17(23)16(20)11(2)9-21/h7,12,14-17,21-23H,1-2,4,8-10H2,3,5-6H3
InChI Key:
XLTGCIHAXSOPDM-UHFFFAOYSA-N
SMILES:
OCC(=C)C1C(O)C(C(CC1(C)C=C)OC(=O)C(CO)C)C(=C)C(=O)OC
Properties
Complexity:
612
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
382.199g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
382.453g/mol
Monoisotopic Mass:
382.199g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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