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119777-72-9 | Spiro[1,3-dioxolo[4,5-g]isoquinoline-5(6H),7'-[7H]indeno[4,5-d][1,3]dioxol]-6'-ol, 6',7,8,8'-tetrahydro-6,6'-dimethyl-, (5R,6'R)- (9CI)
CAS No: 119777-72-9 Catalog No: AG000PMA MDL No:
Product Description
Catalog Number:
AG000PMA
Chemical Name:
Spiro[1,3-dioxolo[4,5-g]isoquinoline-5(6H),7'-[7H]indeno[4,5-d][1,3]dioxol]-6'-ol, 6',7,8,8'-tetrahydro-6,6'-dimethyl-, (5R,6'R)- (9CI)
CAS Number:
119777-72-9
Molecular Formula:
C21H21NO5
Molecular Weight:
367.3951
IUPAC Name:
(6'R)-6,6'-dimethylspiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]-6'-ol
InChI:
InChI=1S/C21H21NO5/c1-20(23)14-3-4-16-19(27-11-24-16)13(14)9-21(20)15-8-18-17(25-10-26-18)7-12(15)5-6-22(21)2/h3-4,7-8,23H,5-6,9-11H2,1-2H3/t20-,21?/m1/s1
InChI Key:
JJVSSTMCNUSNGX-VQCQRNETSA-N
SMILES:
CN1CCc2c([C@]31Cc1c([C@@]3(C)O)ccc3c1OCO3)cc1c(c2)OCO1
Properties
Complexity:
617
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
367.142g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
367.401g/mol
Monoisotopic Mass:
367.142g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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