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13135-95-0 | 4,7-Methanoisobenzofuran-1(3H)-one, hexahydro-3-hydroxy-3-(trichloromethyl)-, (3α,3aβ,4β,7β,7aβ)- (9CI)
CAS No: 13135-95-0 Catalog No: AG000VZ4 MDL No:
Product Description
Catalog Number:
AG000VZ4
Chemical Name:
4,7-Methanoisobenzofuran-1(3H)-one, hexahydro-3-hydroxy-3-(trichloromethyl)-, (3α,3aβ,4β,7β,7aβ)- (9CI)
CAS Number:
13135-95-0
Molecular Formula:
C10H11Cl3O3
Molecular Weight:
285.5515
IUPAC Name:
5-hydroxy-5-(trichloromethyl)-4-oxatricyclo[5.2.1.02,6]decan-3-one
InChI:
InChI=1S/C10H11Cl3O3/c11-10(12,13)9(15)7-5-2-1-4(3-5)6(7)8(14)16-9/h4-7,15H,1-3H2
InChI Key:
MTRSSLCEOAVATA-UHFFFAOYSA-N
SMILES:
O=C1OC(C2C1C1CCC2C1)(O)C(Cl)(Cl)Cl
NSC Number:
99011
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
283.977g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
285.545g/mol
Monoisotopic Mass:
283.977g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
5
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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