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Home> Hot Product Listed S   > Spiro[3H-indole-3,3'-pyrrolidin]-2(1H)-one,1'-ethyl-7-methyl-
40246-10-4 structure

Spiro[3H-indole-3,3'-pyrrolidin]-2(1H)-one,1'-ethyl-7-methyl-

Iupac Name:3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CAS No.:40246-10-4
Molecular Weight:446.408
Molecular Formula:C14H6F10SN (isomer)
Names and Identifiers
Synonyms

1-ethyl-7-methylspiro[indoline-3,3'-pyrrolidin]-2-one AK459457 AKOS027414066 spiro[3h-indole-3,3-pyrrolidin]-2 -one,1-ethyl-7-methyl- Spiro[3H-indole-3,3-pyrrolidin]-2(1H)-one, 1-ethyl-7-methyl- (9CI)

Inchi
InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
InChkey
OZBAVEKZGSOMOJ-MIUGBVLSSA-N
Canonical Smiles
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
Isomers Smiles
COC1=C(C=C2C(=C1)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H](
[C@H](O4)CO)O)O)O
Properties
Melting Point
210oC
Refractive Index
1.674
Flash Point
166.91°C
Safety and Handling
Safety Statements
24/25
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

Computational chemical data
  • Molecular Weight:446.408g/mol
  • Molecular Formula:C14H6F10SN
  • Compound Is Canonicalized:True
  • Exact Mass:446.121
  • Monoisotopic Mass:446.121
  • Complexity:690
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:155A^2
  • Heavy Atom Count:32
  • Defined Atom Stereocenter Count:5
  • 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: AAADceB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0YIEAAAAAAACBQAAAGgAACAAADBSwmAMyDoAABgCI AqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWKl4BUPuYfK7PzOIQABCAAIQABCAAIQABCAAAAAAAAA AA==
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  • Fax:86-571-87396431
  • Tel:86-571-86960370
  • Fax:86-571-86940780
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