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Home> Encyclopedia > Hot Product Listed 6   > 6,10-Methanobenzocyclodecene-3,5,7,11-tetrol,1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-te...
9003-07-0 structure

6,10-Methanobenzocyclodecene-3,5,7,11-tetrol,1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-,3,5-diacetate, (3S,4aS,5S,6S,7S,11S,12aS)-

Iupac Name:12-[(2S,3R)-3-octyloxiran-2-yl]dodecanoic acid
CAS No.:9003-07-0
EINECS(EC#): 227-219-6
Molecular Weight:354.575
Molecular Formula:C15H8O (isomer)
Names and Identifiers
Synonyms

10,14-Dideacetyltaxuyunnanine C 6,10-Methanobenzocyclodecene-3,5,7,11-tetrol,1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-9,12a,13,13-tetramethyl-4-methylene-,3,5-diacetate, [3S-(3a,4aa,5a,6b,7b,11b,12ab)]- Taxuyunnanin G

Inchi
InChI=1S/C22H42O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h20-21H,2-19H2,1H3,(H,23,24)/t20-,21+/m1/s1
InChkey
NSYDMBURIUSUDH-RTWAWAEBSA-N
Canonical Smiles
CCCCCCCCC1C(O1)CCCCCCCCCCCC(=O)O
Properties
Density
1.28
Melting Point
189?°C(lit.)
Refractive Index
n20/D 1.49(lit.)
Flash Point
149.8°C
Safety and Handling
PackingGroup
Z01
Transport
无资料?
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:354.575g/mol
  • Molecular Formula:C15H8O
  • Compound Is Canonicalized:True
  • Exact Mass:354.313
  • Monoisotopic Mass:354.313
  • Complexity:316
  • Rotatable Bond Count:19
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:49.8A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:2
  • 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: AAADcfB4MAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAACQAAEAAAAAAGIyKCAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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