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Home > Encyclopedia > 3,3a,7a,9b-Tetrahydro-3-(1-hydroxyethyl)-2-oxo-2H,4aH-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylic acid methyl ester

3,3a,7a,9b-Tetrahydro-3-(1-hydroxyethyl)-2-oxo-2H,4aH-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylic acid methyl ester

3,3a,7a,9b-Tetrahydro-3-(1-hydroxyethyl)-2-oxo-2H,4aH-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylic acid methyl ester structure

3,3a,7a,9b-Tetrahydro-3-(1-hydroxyethyl)-2-oxo-2H,4aH-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylic acid methyl ester 

structure
  • CAS No:

    51838-83-6

  • Formula:

    C15H18O8

  • Chemical Name:

    3,3a,7a,9b-Tetrahydro-3-(1-hydroxyethyl)-2-oxo-2H,4aH-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylic acid methyl ester

  • Synonyms:

    3,3a,7a,9b-Tetrahydro-3-(1-hydroxyethyl)-2-oxo-2H,4aH-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylic acid methyl ester;Allamandicin;NSC 251691

  • Categories:

    Natural Products  >  Iridoid Derivatives

3,3a,7a,9b-Tetrahydro-3-(1-hydroxyethyl)-2-oxo-2H,4aH-1,4,5-trioxadicyclopent[a,hi]indene-7-carboxylic acid methyl ester Basic Attributes

326.299

308.089600

251691

Characteristics

91.29000

-1.92

1.5±0.1 g/cm3

538.8±50.0 °C at 760 mmHg

205.5±23.6 °C

1.606

Computed Properties

Molecular Weight:308.28
XLogP3:0.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:7
Rotatable Bond Count:3
Exact Mass:308.08960285
Monoisotopic Mass:308.08960285
Topological Polar Surface Area:91.3
Heavy Atom Count:22
Complexity:609
Undefined Atom Stereocenter Count:7
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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