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MOLPORT-002-471-502 structure
MOLPORT-002-471-502 structure

MOLPORT-002-471-502

Iupac Name:(1R,6R,13R)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
CAS No.:24946-59-6
Molecular Weight:183.20772
1. Names and Identifiers
1.1 Name
MOLPORT-002-471-502
1.2 Synonyms

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1h-pyrazole-4-carboxylic acid AC1Q741B AKOS000352547 AKOS022552701 bb_sc-10563 EN300-25654 H5127 mfcd08444450 sel10404796 ZINC9189797

1.3 CAS No.
24946-59-6
1.4 CID
7059609
1.5 Molecular Formula
C11H13NO2 (isomer)
1.6 Inchi
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20+,21-/m1/s1
1.7 InChkey
JUVIOZPCNVVQFO-TYCQWZJGSA-N
1.8 Canonical Smiles
CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC
1.9 Isomers Smiles
CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@H]4COC5=CC(=C(C=C5[C@H]4C3=O)OC)OC
2. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

3. Computational chemical data
  • Molecular Weight:183.20772g/mol
  • Molecular Formula:C11H13NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:394.14163842
  • Monoisotopic Mass:394.14163842
  • Complexity:664
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:63.2
  • Heavy Atom Count:29
  • Defined Atom Stereocenter Count:3
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1