8-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid

• ChemBase ID: 813184
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: O1CCOC21CCC(CC2)(C(=O)O)NC(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: O=C(NC1(CCC2(CC1)OCCO2)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H25NO6/c26-21(27)23(9-11-24(12-10-23)30-13-14-31-24)25-22(28)29-15-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,20H,9-15H2,(H,25,28)(H,26,27)
• InChIKey: JACJNSRYTDVVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
• IUPAC Traditional name: 8-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
• Synonyms: 8-[[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO]-1,4-DIOXASPIRO[4.5]DECANE-8-CARBOXYLIC ACID

Database IDs

• CAS Number: 369403-24-7

CALCULATED PROPERTIES

• Acid pKa: 3.6600044
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7474533
• LogD (pH = 7.4): 0.26374626
• Log P: 3.584893
• Molar Refractivity: 112.0282 cm^3
• Polarizability: 44.980606 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%