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Home> Encyclopedia > Hot Product Listed 2   > 2-Oxiranecarboxylicacid, 3-phenyl-, methyl ester, (2S,3R)-
6980-18-3 structure

2-Oxiranecarboxylicacid, 3-phenyl-, methyl ester, (2S,3R)-

Iupac Name:2-amino-2-[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]iminoacetic acid
CAS No.:6980-18-3
Molecular Weight:379.36
Molecular Formula:C31H34O15 (isomer)
Names and Identifiers
Synonyms

(2S,3R)-3-Phenyloxiranecarboxylic acidmethyl ester 3beta-phenyloxirane-2alpha-carboxylic acid methyl ester AC1L3THK ccris 1646 glycidic acid, 3-phenyl-, methyl ester, trans- HAFFKTJSQPQAPC-BDAKNGLRSA-N LS-189023 methyl (2s,3r)-3-phenyloxirane-2-carboxylate methyl 3-phenyl-2-oxiranecarboxylate, (e)- oxiranecarboxylic acid,3-phenyl-, methyl ester, (2s-trans)- Oxiranecarboxylicacid, 3-phenyl-, methyl ester, (2S,3R)- (9CI) SCHEMBL8168248 trans-(2s,3r)methylepoxycinnamate UNII-B9T641V58W COMPONENT HAFFKTJSQPQAPC-BDAKNGLRSA-N UNII-J37ORW9V6E COMPONENT HAFFKTJSQPQAPC-BDAKNGLRSA-N ZINC1684701

Inchi
InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6?,7+,8+,9-,10+,11?,14-/m1/s1
InChkey
PVTHJAPFENJVNC-UQTMRZPGSA-N
Canonical Smiles
CC1C(CC(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)N=C(C(=O)O)N
Isomers Smiles
C[C@@H]1[C@H](C[C@@H]([C@H](O1)OC2[C@@H]([C@H](C([C@@H]([C@@H]2O)O)O)O)
O)N)N=C(C(=O)O)N
Properties
Density
1.59
Melting Point
203 deg C (dec)
Boiling Point
183.1°C at 760 mmHg
Vapour
2.04E-18mmHg at 25°C
Refractive Index
1.5700 (estimate)
Flash Point
352.8°C
Safety and Handling
Safety Statements
22-24/25-26
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:379.36g/mol
  • Molecular Formula:C31H34O15
  • Compound Is Canonicalized:True
  • Exact Mass:379.159
  • Monoisotopic Mass:379.159
  • Complexity:532
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:8
  • Hydrogen Bond Acceptor Count:11
  • Topological Polar Surface Area:221A^2
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:8
  • 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: AAADceBzPAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAAAAAAAAHgAQCAAACDzxgAcDCAJABgAo AAKwLAQAAAEAAAAAAICAAAATEAIAwAAjQAAFEAAHAAHwYAwAAAAAAAAAAAACAAAQAACAAAAAAAAA AA==
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