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126313-98-2 | Butanoic acid, 3-hydroxy-2,2-dimethyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester
CAS No: 126313-98-2 Catalog No: AG000SJR MDL No:
Product Description
Catalog Number:
AG000SJR
Chemical Name:
Butanoic acid, 3-hydroxy-2,2-dimethyl-, 1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester
CAS Number:
126313-98-2
Molecular Formula:
C25H38O6
Molecular Weight:
434.5656
IUPAC Name:
[(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-hydroxy-2,2-dimethylbutanoate
InChI:
InChI=1S/C25H38O6/c1-14-10-17-7-6-15(2)20(9-8-19-12-18(27)13-22(28)30-19)23(17)21(11-14)31-24(29)25(4,5)16(3)26/h6-7,10,14-16,18-21,23,26-27H,8-9,11-13H2,1-5H3/t14?,15-,16?,18+,19+,20-,21?,23-/m0/s1
InChI Key:
MTOKLGKFIIZWRP-ILNDCQMDSA-N
SMILES:
OC1CC(CCC2C(C)C=CC3=CC(CC(C23)OC(=O)C(C(O)C)(C)C)C)OC(=O)C1
Properties
Complexity:
738
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
434.267g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
434.573g/mol
Monoisotopic Mass:
434.267g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
93.1A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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