1-O-{[(3aR,5aS)-1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-yl]carbonyl}-alpha-D-glucopyranuronic acid
[CAS# 85648-55-1]

Identification

• Name: 1-O-{[(3aR,5aS)-1,7,7-Trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalen-4-yl]carbonyl}-alpha-D-glucopyranuronic acid
• Synonyms: Deoxypentalenylglucuron; β-D-Glucopyranuronic acid, 1-(1,2,3,3a,5a,6,7,8-octahydro-1,7,7-trimethylcyclopenta(c)pentalene-4-carboxylate), (1R-(1α,3aα,5aβ,8aR*))-
• Molecular Formula: C₂₁H₃₀O₈
• Molecular Weight: 410.46
• CAS Registry Number: 85648-55-1
• SMILES: O=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)/C3=C/[C@@H]2CC(C)(C)CC24C(C)CC[C@@H]34
• InChI: 1S/C21H30O8/c1-9-4-5-12-11(6-10-7-20(2,3)8-21(9,10)12)18(27)29-19-15(24)13(22)14(23)16(28-19)17(25)26/h6,9-10,12-16,19,22-24H,4-5,7-8H2,1-3H3,(H,25,26)/t9?,10-,12+,13+,14+,15-,16+,19-,21?/m1/s1
• InChIKey: BFYOGFPGIVIQCC-PLCONXLHSA-N

Properties

• Density: 1.402g/cm³ (Cal.)
• Boiling point: 602.61°C at 760 mmHg (Cal.)
• Flash point: 209.022°C (Cal.)