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114462-28-1 | 1H-Naphth[2,1-e]isoindol-1-one, 2-chloro-2,3,3a,3b,4,5,9b,10,11,11a-decahydro-7-methoxy-11a-methyl-, (3aS,3bR,9bS,11aS)-
CAS No: 114462-28-1 Catalog No: AG000EFQ MDL No:
Product Description
Catalog Number:
AG000EFQ
Chemical Name:
1H-Naphth[2,1-e]isoindol-1-one, 2-chloro-2,3,3a,3b,4,5,9b,10,11,11a-decahydro-7-methoxy-11a-methyl-, (3aS,3bR,9bS,11aS)-
CAS Number:
114462-28-1
Molecular Formula:
C18H22ClNO2
Molecular Weight:
319.8258
IUPAC Name:
(3aS,3bR,9bS,11aS)-2-chloro-7-methoxy-11a-methyl-3,3a,3b,4,5,9b,10,11-octahydronaphtho[2,1-e]isoindol-1-one
InChI:
InChI=1S/C18H22ClNO2/c1-18-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(18)10-20(19)17(18)21/h4,6,9,14-16H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,18+/m1/s1
InChI Key:
QFNJSBBRYZHMAV-CBZIJGRNSA-N
SMILES:
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CN(C2=O)Cl)C
Properties
Complexity:
470
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
319.134g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
319.829g/mol
Monoisotopic Mass:
319.134g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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