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131380-62-6 | Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 3-(2,3-dihydroxy-4-pentenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, [1R-[1α[S*(2S*,3S*)],3β(E)]]- (9CI)
CAS No: 131380-62-6 Catalog No: AG000W2F MDL No:
Product Description
Catalog Number:
AG000W2F
Chemical Name:
Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 3-(2,3-dihydroxy-4-pentenyl)-2-methyl-4-oxo-2-cyclopenten-1-yl ester, [1R-[1α[S*(2S*,3S*)],3β(E)]]- (9CI)
CAS Number:
131380-62-6
Molecular Formula:
C22H30O7
Molecular Weight:
406.4694
IUPAC Name:
[(1S)-3-[(2S)-2,3-dihydroxypent-4-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
InChI:
InChI=1S/C22H30O7/c1-7-15(23)17(25)9-13-12(3)18(10-16(13)24)29-21(27)19-14(22(19,4)5)8-11(2)20(26)28-6/h7-8,14-15,17-19,23,25H,1,9-10H2,2-6H3/b11-8+/t14-,15?,17+,18+,19+/m1/s1
InChI Key:
QTNCZIQOZSHEMZ-YRXJCTFLSA-N
SMILES:
C=CC([C@H](CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(=O)OC)\C)O)O
Properties
Complexity:
774
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
1
Exact Mass:
406.199g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
406.475g/mol
Monoisotopic Mass:
406.199g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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