1-[2,3-bis(dodecyloxy)propyl] 6-methyl-3-oxo-3H-phenoxazin-7-yl pentanedioate

• ChemBase ID: 153736
• Molecular Formular: C45H69NO8
• Molecular Mass: 752.03126
• Monoisotopic Mass: 751.50231817
• SMILES: CCCCCCCCCCCCOCC(COC(=O)CCCC(=O)Oc1ccc2c(c1C)oc1cc(=O)ccc1n2)OCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCOC(COC(=O)CCCC(=O)Oc1ccc2c(c1C)oc1c(n2)ccc(=O)c1)COCCCCCCCCCCCC
• InChI: InChI=1S/C45H69NO8/c1-4-6-8-10-12-14-16-18-20-22-31-50-34-38(51-32-23-21-19-17-15-13-11-9-7-5-2)35-52-43(48)25-24-26-44(49)53-41-30-29-40-45(36(41)3)54-42-33-37(47)27-28-39(42)46-40/h27-30,33,38H,4-26,31-32,34-35H2,1-3H3
• InChIKey: JEGLJLCZRAWOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,3-bis(dodecyloxy)propyl] 6-methyl-3-oxo-3H-phenoxazin-7-yl pentanedioate
• IUPAC Traditional name: 1-[2,3-bis(dodecyloxy)propyl] 4-methyl-7-oxophenoxazin-3-yl pentanedioate
• Synonyms: 1,2-Di-O-lauryl-rac-glycero-3-glutaric acid 6′-methylresorufin ester

Database IDs

• PubChem SID: 162247875
• PubChem CID: 71311724

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 12.340475
• LogD (pH = 7.4): 12.340475
• Log P: 12.340475
• Molar Refractivity: 219.5011 cm^3
• Polarizability: 84.481255 Å^3
• Polar Surface Area: 109.72 Å^2
• Rotatable Bonds: 34
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - D7816

Application
Chromogenic substrate for lipase