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126348-55-8 | Naphtho[2,1-b]furan-2(1H)-one, 1-[(dimethylamino)methyl]-3a,4,5,9b-tetrahydro-3a-(phenylmethyl)-, (1α,3aβ,9bβ)- (9CI)
CAS No: 126348-55-8 Catalog No: AG000SPF MDL No:
Product Description
Catalog Number:
AG000SPF
Chemical Name:
Naphtho[2,1-b]furan-2(1H)-one, 1-[(dimethylamino)methyl]-3a,4,5,9b-tetrahydro-3a-(phenylmethyl)-, (1α,3aβ,9bβ)- (9CI)
CAS Number:
126348-55-8
Molecular Formula:
C22H25NO2
Molecular Weight:
335.4394
IUPAC Name:
(1S,3aR,9bR)-3a-benzyl-1-[(dimethylamino)methyl]-1,4,5,9b-tetrahydrobenzo[e][1]benzofuran-2-one
InChI:
InChI=1S/C22H25NO2/c1-23(2)15-19-20-18-11-7-6-10-17(18)12-13-22(20,25-21(19)24)14-16-8-4-3-5-9-16/h3-11,19-20H,12-15H2,1-2H3/t19-,20+,22-/m1/s1
InChI Key:
UOJPFYJGVXXLTP-RZUBCFFCSA-N
SMILES:
CN(C[C@H]1C(=O)O[C@@]2([C@H]1c1ccccc1CC2)Cc1ccccc1)C
Properties
Complexity:
484
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
335.189g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
335.447g/mol
Monoisotopic Mass:
335.189g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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