3,7-dimethyl-11,16-dioxapentacyclo[6.5.5.0^{1,6}.0^{9,13}.0^{14,18}]octadec-6-ene-10,12,15,17-tetrone

• ChemBase ID: 85550
• Molecular Formular: C18H18O6
• Molecular Mass: 330.33192
• Monoisotopic Mass: 330.1103383
• SMILES: O1C(=O)C2C34C(=C(C)C(C2C1=O)C1C3C(=O)OC1=O)CCC(C4)C
• Canonical SMILES: CC1CCC2=C(C)C3C4C(C2(C1)C1C(=O)OC(=O)C31)C(=O)OC4=O
• InChI: InChI=1S/C18H18O6/c1-6-3-4-8-7(2)9-10-12(16(21)23-14(10)19)18(8,5-6)13-11(9)15(20)24-17(13)22/h6,9-13H,3-5H2,1-2H3
• InChIKey: RCLQIVSRMJYTOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-11,16-dioxapentacyclo[6.5.5.0^{1,6}.0^{9,13}.0^{14,18}]octadec-6-ene-10,12,15,17-tetrone
• IUPAC Traditional name: 3,7-dimethyl-11,16-dioxapentacyclo[6.5.5.0^{1,6}.0^{9,13}.0^{14,18}]octadec-6-ene-10,12,15,17-tetrone
• Synonyms: 3,7-dimethyl-11,16-dioxapentacyclo[6.5.5.0~1,6~.0~9,13~.0~14,18~]octadec-6-ene-10,12,15,17-tetrone

Database IDs

• MDL Number: MFCD06796379
• PubChem SID: 162072666
• PubChem CID: 421973

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0743248
• LogD (pH = 7.4): 1.0743248
• Log P: 1.0743248
• Molar Refractivity: 79.5539 cm^3
• Polarizability: 31.798733 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true