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Home> Hot Product Listed 3   > 3β,4aα-Dihydroxy-1β-methyl-8-methylenegibbane-1α,10β-dicarboxylic acid 1,4a-lactone
6730-83-2 structure

3β,4aα-Dihydroxy-1β-methyl-8-methylenegibbane-1α,10β-dicarboxylic acid 1,4a-lactone

CAS No.:6730-83-2
Molecular Weight:302.458
Molecular Formula:C25H42O3SI2 (isomer)
Names and Identifiers
Synonyms

(1r,2r,5r,8r,9s,10r,13r)-13-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1?,?.0(1),(1)?.0(2),?]heptadecane-9-carboxylic acid (1R,3R,4aR,4bR,7R,9aR,10S,10aR)-3-hydroxy-1-methyl-8-methylene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid C11865 DTXSID60332091 GA51 gibberellin a51 LMPR0104170022 PL059946

Inchi
InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/t14-,15+,16+,18-,19-,20-/m1/s1
InChkey
NIKHGUQULKYIGE-OTCXFQBHSA-N
Canonical Smiles
CC12CCCC(C1CCC34C2CCC(C3)C(=C)C4)(C)C(=O)O
Isomers Smiles
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)(C)C(=O)O
Properties
Refractive Index
1.55
Computational chemical data
  • Molecular Weight:302.458g/mol
  • Molecular Formula:C25H42O3SI2
  • Compound Is Canonicalized:True
  • Exact Mass:302.225
  • Monoisotopic Mass:302.225
  • Complexity:538
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:6
  • 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: AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAABgAAAADAAAAAGgAACAAADwCAgAACCAAAAgCI AgDSCAAAAAAgAAAAAAEAAAgAABIAAQAAQAAEgAAAAAGIyPCPgAAAAAAAAACAAAQAACAAAQAAAAAA AA==
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