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Home> Encyclopedia > Hot Product Listed 2   > 2(1H)-Naphthalenone,6-(1,1-dimethylethyl)octahydro-, (4aR,6S,8aR)-rel-
797756-39-9 structure

2(1H)-Naphthalenone,6-(1,1-dimethylethyl)octahydro-, (4aR,6S,8aR)-rel-

Iupac Name:3-[2-[hydroxy-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyboranyl]phenyl]propanoic acid
CAS No.:797756-39-9
EINECS(EC#): 246-263-7
Molecular Weight:294.154
Molecular Formula:C14H16CL2O2 (isomer)
Names and Identifiers
Synonyms

2(1H)-Naphthalenone,6-tert-butyloctahydro-, cis,cis- (8CI) 6alpha-tert-butyl-3,4,4abeta,5,6,7,8,8aalpha-octahydronaphthalen-2(1h)-one 6alpha-tert-butyl-3,4,4abeta,5,6,7,8,8abeta-octahydronaphthalen-2(1h)-one 6-tert-butyl-octahydro-1h-naphthalen-2-one 6-tert-butyloctahydronaphthalen-2(1h)-one AC1L3LFD AC1Q6KS5 cis,cis-6-tert-butyloctahydronaphthalen-2(1h)-one einecs 246-033-6 einecs 246-473-9 OR108316

Inchi
InChI=1S/C15H23BO5/c1-14(2,19)15(3,4)21-16(20)12-8-6-5-7-11(12)9-10-13(17)18/h5-8,19-20H,9-10H2,1-4H3,(H,17,18)
InChkey
LKYXZGOSSPGVPU-UHFFFAOYSA-N
Canonical Smiles
B(C1=CC=CC=C1CCC(=O)O)(O)OC(C)(C)C(C)(C)O
Properties
Density
1.28
Boiling Point
469.8°C at 760 mmHg
Flash Point
83.7°C
Computational chemical data
  • Molecular Weight:294.154g/mol
  • Molecular Formula:C14H16CL2O2
  • Compound Is Canonicalized:True
  • Exact Mass:294.164
  • Monoisotopic Mass:294.164
  • Complexity:356
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:87A^2
  • Heavy Atom Count:21
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceJwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAoGgAACAAADESAmAAyCIAAAgCI AiDSCAACAAAgAAAIiAEAAIgJIDKAERCAYAAkgAAJiAeIyKCOgAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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