N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase ID: 220261
• Molecular Formular: C26H31NO8
• Molecular Mass: 485.52624
• Monoisotopic Mass: 485.20496696
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCC(O)COCc1occc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCC(COCc1ccco1)O)c(=O)o2
• InChI: InChI=1S/C26H31NO8/c1-15-19(10-22(29)27-12-16(28)13-32-14-17-6-5-9-33-17)25(30)34-24-18-7-8-26(2,3)35-20(18)11-21(31-4)23(15)24/h5-6,9,11,16,28H,7-8,10,12-14H2,1-4H3,(H,27,29)
• InChIKey: PEJJRZOPOVQDMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164276171
• PubChem CID: 17572084

CALCULATED PROPERTIES

• Acid pKa: 13.925028
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9930407
• LogD (pH = 7.4): 1.9930406
• Log P: 1.9930407
• Molar Refractivity: 127.0765 cm^3
• Polarizability: 49.240562 Å^3
• Polar Surface Area: 116.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds