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1269839-24-8 | 3,5-Heptanediol, 1,7-bis(4-hydroxyphenyl)-, 3-acetate, (3R,5R)-
CAS No: 1269839-24-8 Catalog No: AG000WHA MDL No:
Product Description
Catalog Number:
AG000WHA
Chemical Name:
3,5-Heptanediol, 1,7-bis(4-hydroxyphenyl)-, 3-acetate, (3R,5R)-
CAS Number:
1269839-24-8
Molecular Formula:
C21H26O5
Molecular Weight:
358.4281
IUPAC Name:
[5-hydroxy-1,7-bis(4-hydroxyphenyl)heptan-3-yl] acetate
InChI:
InChI=1S/C21H26O5/c1-15(22)26-21(13-7-17-4-10-19(24)11-5-17)14-20(25)12-6-16-2-8-18(23)9-3-16/h2-5,8-11,20-21,23-25H,6-7,12-14H2,1H3
InChI Key:
FMFLPOLVWWPIPP-UHFFFAOYSA-N
SMILES:
O[C@@H](C[C@H](OC(=O)C)CCc1ccc(cc1)O)CCc1ccc(cc1)O
Properties
Complexity:
397
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
358.178g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
358.434g/mol
Monoisotopic Mass:
358.178g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
87A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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