18-methoxy-12-methyl-10,14-dioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4(9),11,16,18,20-heptaen-15-one

• ChemBase ID: 194753
• Molecular Formular: C21H18O4
• Molecular Mass: 334.36522
• Monoisotopic Mass: 334.12050906
• SMILES: c12c(c3c(o1)CCCC3)cc1c(oc(=O)c3c1ccc(c3)OC)c2C
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2cc2c3CCCCc3oc2c1C
• InChI: InChI=1S/C21H18O4/c1-11-19-16(14-5-3-4-6-18(14)24-19)10-15-13-8-7-12(23-2)9-17(13)21(22)25-20(11)15/h7-10H,3-6H2,1-2H3
• InChIKey: MBWKBVWXWFPSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 18-methoxy-12-methyl-10,14-dioxapentacyclo[11.8.0.0^3,^1^1.0^4,^9.0^1^6,^2^1]henicosa-1(13),2,4(9),11,16,18,20-heptaen-15-one
• IUPAC Traditional name: 18-methoxy-12-methyl-10,14-dioxapentacyclo[11.8.0.0^3,^1^1.0^4,^9.0^1^6,^2^1]henicosa-1(13),2,4(9),11,16,18,20-heptaen-15-one

Database IDs

• PubChem SID: 164250663
• PubChem CID: 906918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.656549
• LogD (pH = 7.4): 4.656549
• Log P: 4.656549
• Molar Refractivity: 94.7983 cm^3
• Polarizability: 38.26623 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds