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87262-05-3 | (4S,4aS,8aS)-4-hydroxy-7,7-dimethoxy-4a-methyl-decalin-1-one
CAS No: 87262-05-3 Catalog No: AG004PX4 MDL No:
Product Description
Catalog Number:
AG004PX4
Chemical Name:
(4S,4aS,8aS)-4-hydroxy-7,7-dimethoxy-4a-methyl-decalin-1-one
CAS Number:
87262-05-3
Molecular Formula:
C13H22O4
Molecular Weight:
242.3114
IUPAC Name:
(4S,4aS,8aS)-4-hydroxy-7,7-dimethoxy-4a-methyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one
InChI:
InChI=1S/C13H22O4/c1-12-6-7-13(16-2,17-3)8-9(12)10(14)4-5-11(12)15/h9,11,15H,4-8H2,1-3H3/t9-,11+,12+/m1/s1
InChI Key:
VFCAWEZEUPDVLT-USWWRNFRSA-N
SMILES:
COC1(OC)CC[C@]2([C@H](C1)C(=O)CC[C@@H]2O)C
Properties
Complexity:
311
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
242.152g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
242.315g/mol
Monoisotopic Mass:
242.152g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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