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1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-hydroxyethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- structure
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-hydroxyethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)- structure

1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-hydroxyethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoic acid
CAS No.:71989-28-1
Molecular Weight:371.451
1. Names and Identifiers
1.1 Name
1,3-Cyclohexanediol, 4-methylene-5-[(2E)-2-[(1S,3aS,7aS)-octahydro-1-[(1S)-1-hydroxyethyl]-7a-methyl-4H-inden-4-ylidene]ethylidene]-, (1R,3S,5Z)-
1.2 CAS No.
71989-28-1
1.3 CID
2724632
1.4 Molecular Formula
C39H66O3Si2 (isomer)
1.5 Inchi
InChI=1S/C20H21NO4S/c1-26-11-10-18(19(22)23)21-20(24)25-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
1.6 InChkey
BUBGAUHBELNDEW-SFHVURJKSA-N
1.7 Canonical Smiles
CSCCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
1.8 Isomers Smiles
CSCC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
2. Properties
3.1 Melting point
132-136℃
3.1 Refractive index
-29.5 ° (C=1, DMF)
3.1 Precise Quality
371.11900
3.1 PSA
100.93000
3.1 logP
4.12230
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 WGK Germany
3
4. 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

5. Computational chemical data
  • Molecular Weight:371.451g/mol
  • Molecular Formula:C39H66O3Si2
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.7
  • Exact Mass:371.11912932
  • Monoisotopic Mass:371.11912932
  • Complexity:478
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:101
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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