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2H-3,9a-Methano-1-benzoxepin-4,5,6,7,9,10-hexol,octahydro-2,2,5a,9-tetramethyl-, 6,10-diacetate 4,5-dibenzoate,(3R,4S,5R,5aS,6R,7S,9S,9aS,10R)- structure
2H-3,9a-Methano-1-benzoxepin-4,5,6,7,9,10-hexol,octahydro-2,2,5a,9-tetramethyl-, 6,10-diacetate 4,5-dibenzoate,(3R,4S,5R,5aS,6R,7S,9S,9aS,10R)- structure

2H-3,9a-Methano-1-benzoxepin-4,5,6,7,9,10-hexol,octahydro-2,2,5a,9-tetramethyl-, 6,10-diacetate 4,5-dibenzoate,(3R,4S,5R,5aS,6R,7S,9S,9aS,10R)-

Iupac Name:bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate
CAS No.:52829-07-9
Molecular Weight:480.734
1. Names and Identifiers
1.1 Name
2H-3,9a-Methano-1-benzoxepin-4,5,6,7,9,10-hexol,octahydro-2,2,5a,9-tetramethyl-, 6,10-diacetate 4,5-dibenzoate,(3R,4S,5R,5aS,6R,7S,9S,9aS,10R)-
1.2 Synonyms

(-)-triptofordin c 2 (3r,4s,5r,5as,6r,7s,9r,9as,10r)-6,10-bis(acetyloxy)-7,9-dihydroxy-2,2,5a,9-tetramethyloctahydro-2h-3,9a-methano-1-benzoxepine-4,5-diyl dibenzoate 111514-63-7 6,10-Bis(acetyloxy)-7,9-dihydroxy-2,2,5a,9-tetramethyloctahydro-2H-3,9a-methano-1-benzoxepine-4,5-diyl dibenzoate c-2 triptofordin CHEBI:132152 DTXSID60912195 Q15427956 triptofordin c 2 triptofordin c-2

1.3 CAS No.
52829-07-9
1.4 CID
164282
1.5 EINECS(EC#)
228-452-6
1.6 Molecular Formula
C33H23CLN2O11 (isomer)
1.7 Inchi
InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3
1.8 InChkey
XITRBUPOXXBIJN-UHFFFAOYSA-N
1.9 Canonical Smiles
CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C
1.10 Isomers Smiles
CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C
2. 3D Conformer
3. Properties
3.1 Density
1.409
3.2 Melting Point
82-85℃
3.3 Boiling Point
242.6 °C at 760 mmHg
4. Safety and Handling
4.1 Risk Statements
R23;R37/38;R41
4.2 Safety Statements
S26;S39;S45
4.3 HazardClass
6.1
4.4 PackingGroup
II
4.5 Transport
UN 2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:480.734g/mol
  • Molecular Formula:C33H23CLN2O11
  • Compound Is Canonicalized:True
  • Exact Mass:480.393
  • Monoisotopic Mass:480.393
  • Complexity:594
  • Rotatable Bond Count:13
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:76.7A^2
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • 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: AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAAAAAAHgAQAAAADJyhgAICCALABAAI AACQCAAAAAAAAAAAAAEAAAAAABIAgAAGAAAGEACAAAGYyOCMAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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