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138886-47-2 | 2H-1-Benzopyran-2-acetic acid, 3,4-dihydro-4-oxo-, methyl ester, (2S)-
CAS No: 138886-47-2 Catalog No: AG0019R7 MDL No:
Product Description
Catalog Number:
AG0019R7
Chemical Name:
2H-1-Benzopyran-2-acetic acid, 3,4-dihydro-4-oxo-, methyl ester, (2S)-
CAS Number:
138886-47-2
Molecular Formula:
C12H12O4
Molecular Weight:
220.2213
IUPAC Name:
methyl 2-[(2S)-4-oxo-2,3-dihydrochromen-2-yl]acetate
InChI:
InChI=1S/C12H12O4/c1-15-12(14)7-8-6-10(13)9-4-2-3-5-11(9)16-8/h2-5,8H,6-7H2,1H3/t8-/m0/s1
InChI Key:
BVQKVQJJUFUCMA-QMMMGPOBSA-N
SMILES:
COC(=O)C[C@@H]1CC(=O)c2c(O1)cccc2
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
220.074g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.224g/mol
Monoisotopic Mass:
220.074g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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