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144096-47-9 | 4H-1-Benzopyran-4-one, 6-ethyl-4a,5,6,7-tetrahydro-4a,5-dihydroxy-, (4aS,5R,6R)-
CAS No: 144096-47-9 Catalog No: AG001IX4 MDL No:
Product Description
Catalog Number:
AG001IX4
Chemical Name:
4H-1-Benzopyran-4-one, 6-ethyl-4a,5,6,7-tetrahydro-4a,5-dihydroxy-, (4aS,5R,6R)-
CAS Number:
144096-47-9
Molecular Formula:
C11H14O4
Molecular Weight:
210.2265
IUPAC Name:
(4aR,5R,6R)-6-ethyl-4a,5-dihydroxy-6,7-dihydro-5H-chromen-4-one
InChI:
InChI=1S/C11H14O4/c1-2-7-3-4-9-11(14,10(7)13)8(12)5-6-15-9/h4-7,10,13-14H,2-3H2,1H3/t7-,10-,11+/m1/s1
InChI Key:
JNJNTFPIOCKSTA-ONOSFVFSSA-N
SMILES:
CC[C@@H]1CC=C2[C@]([C@@H]1O)(O)C(=O)C=CO2
Properties
Complexity:
345
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
210.089g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
210.229g/mol
Monoisotopic Mass:
210.089g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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