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Home> Encyclopedia >   /  Food Additives  /  Herbal Extract  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Other Inorganic Chemicals
5-Hepten-3-one,4-(hydroxymethyl)-5-(trimethylsilyl)-7-[[2-(trimethylsilyl)ethoxy]methoxy]-,(4R,5Z)- structure
5-Hepten-3-one,4-(hydroxymethyl)-5-(trimethylsilyl)-7-[[2-(trimethylsilyl)ethoxy]methoxy]-,(4R,5Z)- structure

5-Hepten-3-one,4-(hydroxymethyl)-5-(trimethylsilyl)-7-[[2-(trimethylsilyl)ethoxy]methoxy]-,(4R,5Z)-

Iupac Name:(2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
CAS No.:520-26-3
Molecular Weight:610.56100
1. Names and Identifiers
1.1 Name
5-Hepten-3-one,4-(hydroxymethyl)-5-(trimethylsilyl)-7-[[2-(trimethylsilyl)ethoxy]methoxy]-,(4R,5Z)-
1.2 CAS No.
520-26-3
1.3 CID
10621
1.4 Molecular Formula
C22H13N3O3S (isomer)
1.5 Inchi
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
1.6 InChkey
QUQPHWDTPGMPEX-QJBIFVCTSA-N
1.7 Canonical Smiles
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
1.8 Isomers Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
250-255°C (dec.)(lit.)
3.2 Refractive Index
1.695
3.3 Alpha
-76 o (C=2,PYRIDINE)
4. Safety and Handling
4.1 Risk Statements
R22
4.2 Safety Statements
S22-S24/25
5. 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

6. Computational chemical data
  • Molecular Weight:610.56100g/mol
  • Molecular Formula:C22H13N3O3S
  • Compound Is Canonicalized:True
  • Exact Mass:610.19
  • Monoisotopic Mass:610.19
  • Complexity:940
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:234A^2
  • Heavy Atom Count:43
  • Defined Atom Stereocenter Count:11
  • 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: AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0aJECAAAAAACRQAAAGgAACAAADBSwmAMyDoAABgCI AqBSAAACCAAkIAAIiAEGiMgdNzaGNRqieWOl4BUPuQfI7PzOIAABCAAIQABAAAIQABCAAAAAAAAA AA==
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