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114801-27-3 | Butanoic acid, 2,2-dimethyl-, 1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester, [1S-[1α,3β,7β,8β(2S*,4S*),8aβ]]- (9CI)
CAS No: 114801-27-3 Catalog No: AG000F9A MDL No:
Product Description
Catalog Number:
AG000F9A
Chemical Name:
Butanoic acid, 2,2-dimethyl-, 1,2,3,7,8,8a-hexahydro-3-(hydroxymethyl)-7-methyl-8-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-1-naphthalenyl ester, [1S-[1α,3β,7β,8β(2S*,4S*),8aβ]]- (9CI)
CAS Number:
114801-27-3
Molecular Formula:
C25H38O6
Molecular Weight:
434.5656
IUPAC Name:
[(1S,3R,7R,8R,8aS)-3-(hydroxymethyl)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
InChI:
InChI=1S/C25H38O6/c1-5-25(3,4)24(29)31-21-11-16(14-26)10-17-7-6-15(2)20(23(17)21)9-8-19-12-18(27)13-22(28)30-19/h6-7,10,15-16,18-21,23,26-27H,5,8-9,11-14H2,1-4H3/t15-,16+,18-,19-,20-,21+,23-/m1/s1
InChI Key:
ATPFRGQBOVFFQM-WJIDAKASSA-N
SMILES:
OC[C@@H]1C[C@H](OC(=O)C(CC)(C)C)[C@@H]2C(=C1)C=C[C@H]([C@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1)C
Properties
Complexity:
724
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
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:
8
Topological Polar Surface Area:
93.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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