N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase ID: 218002
• Molecular Formular: C23H27NO7S
• Molecular Mass: 461.52798
• Monoisotopic Mass: 461.15082321
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NC1C=CS(=O)(=O)C1)c(=O)o2
• InChI: InChI=1S/C23H27NO7S/c1-13-15(5-6-19(25)24-14-8-10-32(27,28)12-14)22(26)30-21-16-7-9-23(2,3)31-17(16)11-18(29-4)20(13)21/h8,10-11,14H,5-7,9,12H2,1-4H3,(H,24,25)
• InChIKey: IDHQOYBKXFUWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC Traditional name: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

Database IDs

• PubChem SID: 164273912
• PubChem CID: 16407988

CALCULATED PROPERTIES

• Acid pKa: 13.203103
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4264475
• LogD (pH = 7.4): 1.4264479
• Log P: 1.4264485
• Molar Refractivity: 118.1291 cm^3
• Polarizability: 46.51669 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds