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147126-65-6 | 1,3-Oxathiolane-2-carboxylic acid, 5-(acetyloxy)-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (2R,5S)- (9CI)
CAS No: 147126-65-6 Catalog No: AG001EMM MDL No:
Product Description
Catalog Number:
AG001EMM
Chemical Name:
1,3-Oxathiolane-2-carboxylic acid, 5-(acetyloxy)-, (1R,2S,5R)-5-methyl-2-(1-methylethyl)cyclohexyl ester, (2R,5S)- (9CI)
CAS Number:
147126-65-6
Molecular Formula:
C16H26O5S
Molecular Weight:
330.4396
IUPAC Name:
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate
InChI:
InChI=1S/C16H26O5S/c1-9(2)12-6-5-10(3)7-13(12)20-15(18)16-21-14(8-22-16)19-11(4)17/h9-10,12-14,16H,5-8H2,1-4H3/t10-,12+,13-,14+,16-/m1/s1
InChI Key:
JYUPOLQFLIRYEQ-QPVMMRRFSA-N
SMILES:
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@H]1SC[C@H](O1)OC(=O)C)C(C)C
Properties
Complexity:
411
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
330.15g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
330.439g/mol
Monoisotopic Mass:
330.15g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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