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142235-22-1 | 1,2-Ethanediol, 1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-, (1S)-
CAS No: 142235-22-1 Catalog No: AG001I0T MDL No:
Product Description
Catalog Number:
AG001I0T
Chemical Name:
1,2-Ethanediol, 1-(1,5-dihydro-2,4-benzodioxepin-3-yl)-, (1S)-
CAS Number:
142235-22-1
Molecular Formula:
C11H14O4
Molecular Weight:
210.2265
IUPAC Name:
(1S)-1-(1,5-dihydro-2,4-benzodioxepin-3-yl)ethane-1,2-diol
InChI:
InChI=1S/C11H14O4/c12-5-10(13)11-14-6-8-3-1-2-4-9(8)7-15-11/h1-4,10-13H,5-7H2/t10-/m0/s1
InChI Key:
TYIFWCQMNPUBQO-JTQLQIEISA-N
SMILES:
OC[C@@H](C1OCc2c(CO1)cccc2)O
Properties
Complexity:
181
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
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:
2
Topological Polar Surface Area:
58.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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