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144096-46-8 | 2,5-Epoxy-2H-1-benzopyran-4,4a(5H)-diol, 6-ethylhexahydro-, (2R,4S,4aR,5R,6R,8aS)- (9CI)
CAS No: 144096-46-8 Catalog No: AG001IX5 MDL No:
Product Description
Catalog Number:
AG001IX5
Chemical Name:
2,5-Epoxy-2H-1-benzopyran-4,4a(5H)-diol, 6-ethylhexahydro-, (2R,4S,4aR,5R,6R,8aS)- (9CI)
CAS Number:
144096-46-8
Molecular Formula:
C11H18O4
Molecular Weight:
214.2582
IUPAC Name:
(1S,3S,4R,9S)-4-ethyl-2,11-dioxatricyclo[5.3.1.03,8]undecane-8,9-diol
InChI:
InChI=1S/C11H18O4/c1-2-6-3-4-8-11(13)7(12)5-9(14-8)15-10(6)11/h6-10,12-13H,2-5H2,1H3/t6-,7+,8?,9+,10+,11?/m1/s1
InChI Key:
VPNRLNAIVJHRND-ZLBUGPOZSA-N
SMILES:
CC[C@@H]1CC[C@H]2[C@]3([C@@H]1O[C@@H](O2)C[C@@H]3O)O
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
214.121g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
214.261g/mol
Monoisotopic Mass:
214.121g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
58.9A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
0.4
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