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113500-35-9 | Oxiranecarboxylic acid, 2,3-dimethyl-, 10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester
CAS No: 113500-35-9 Catalog No: AG0008TB MDL No:
Product Description
Catalog Number:
AG0008TB
Chemical Name:
Oxiranecarboxylic acid, 2,3-dimethyl-, 10-(acetyloxy)-9,10-dihydro-8,8-dimethyl-2-oxo-2H,8H-benzo[1,2-b:3,4-b']dipyran-9-yl ester
CAS Number:
113500-35-9
Molecular Formula:
C21H22O8
Molecular Weight:
402.3946
IUPAC Name:
(10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 2,3-dimethyloxirane-2-carboxylate
InChI:
InChI=1S/C21H22O8/c1-10-21(5,28-10)19(24)27-18-17(25-11(2)22)15-13(29-20(18,3)4)8-6-12-7-9-14(23)26-16(12)15/h6-10,17-18H,1-5H3
InChI Key:
JATBXVRRSYYPIL-UHFFFAOYSA-N
SMILES:
CC(=O)OC1c2c(ccc3c2oc(=O)cc3)OC(C1OC(=O)C1(C)OC1C)(C)C
Properties
Complexity:
758
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
402.131g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
402.399g/mol
Monoisotopic Mass:
402.131g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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