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114275-39-7 | 1,3-Dioxan-5-ol, 4-(1E)-1-pentadecen-1-yl-2-phenyl-, (2S,4R,5R)-
CAS No: 114275-39-7 Catalog No: AG000AZ2 MDL No:
Product Description
Catalog Number:
AG000AZ2
Chemical Name:
1,3-Dioxan-5-ol, 4-(1E)-1-pentadecen-1-yl-2-phenyl-, (2S,4R,5R)-
CAS Number:
114275-39-7
Molecular Formula:
C25H40O3
Molecular Weight:
388.5833
IUPAC Name:
(2S,4R,5R)-4-[(E)-pentadec-1-enyl]-2-phenyl-1,3-dioxan-5-ol
InChI:
InChI=1S/C25H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-24-23(26)21-27-25(28-24)22-18-15-14-16-19-22/h14-20,23-26H,2-13,21H2,1H3/b20-17+/t23-,24-,25+/m1/s1
InChI Key:
QNTPMQQWQQXCFP-SSCCHPJCSA-N
SMILES:
CCCCCCCCCCCCC/C=C/[C@H]1O[C@H](OC[C@H]1O)c1ccccc1
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
1
Exact Mass:
388.298g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
388.592g/mol
Monoisotopic Mass:
388.298g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
38.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8
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