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827623-56-3 | 2,3-Heptanediol, 1-(3-methoxyphenyl)-, (2S,3S)-
CAS No: 827623-56-3 Catalog No: AG004Y4H MDL No:
Product Description
Catalog Number:
AG004Y4H
Chemical Name:
2,3-Heptanediol, 1-(3-methoxyphenyl)-, (2S,3S)-
CAS Number:
827623-56-3
Molecular Formula:
C14H22O3
Molecular Weight:
238.3227
IUPAC Name:
(2S,3S)-1-(3-methoxyphenyl)heptane-2,3-diol
InChI:
InChI=1S/C14H22O3/c1-3-4-8-13(15)14(16)10-11-6-5-7-12(9-11)17-2/h5-7,9,13-16H,3-4,8,10H2,1-2H3/t13-,14-/m0/s1
InChI Key:
JLEZKOUOTYZEFP-KBPBESRZSA-N
SMILES:
CCCC[C@@H]([C@H](Cc1cccc(c1)OC)O)O
Properties
Complexity:
196
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
238.157g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
238.327g/mol
Monoisotopic Mass:
238.157g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
49.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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