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: 188560
• Molecular Formular: C19H14O3
• Molecular Mass: 290.31266
• Monoisotopic Mass: 290.09429431
• SMILES: c12c(oc3c1CCCC3)cc1c(c3c(c(=O)o1)cccc3)c2
• Canonical SMILES: O=c1oc2cc3oc4c(c3cc2c2c1cccc2)CCCC4
• InChI: InChI=1S/C19H14O3/c20-19-13-7-2-1-5-11(13)14-9-15-12-6-3-4-8-16(12)21-17(15)10-18(14)22-19/h1-2,5,7,9-10H,3-4,6,8H2
• InChIKey: BNSMRCMOJBAPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164244470
• PubChem CID: 854728

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.300799
• LogD (pH = 7.4): 4.300799
• Log P: 4.300799
• Molar Refractivity: 83.2939 cm^3
• Polarizability: 34.012215 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds