7,13-di-tert-butyl-10-ethoxy-5,15-dimethyl-9,11-dioxa-10-phosphatricyclo[10.4.0.0^{3,8}]hexadeca-1(12),3,5,7,13,15-hexaene

• ChemBase ID: 79787
• Molecular Formular: C25H35O3P
• Molecular Mass: 414.517361
• Monoisotopic Mass: 414.23238161
• SMILES: P1(Oc2c(cc(cc2Cc2c(c(cc(c2)C)C(C)(C)C)O1)C)C(C)(C)C)OCC
• Canonical SMILES: CCOP1Oc2c(cc(cc2C(C)(C)C)C)Cc2c(O1)c(cc(c2)C)C(C)(C)C
• InChI: InChI=1S/C25H35O3P/c1-10-26-29-27-22-18(11-16(2)13-20(22)24(4,5)6)15-19-12-17(3)14-21(23(19)28-29)25(7,8)9/h11-14H,10,15H2,1-9H3
• InChIKey: XIBCIRQPAAFHNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,13-di-tert-butyl-10-ethoxy-5,15-dimethyl-9,11-dioxa-10-phosphatricyclo[10.4.0.0^{3,8}]hexadeca-1(12),3,5,7,13,15-hexaene
• IUPAC Traditional name: 7,13-di-tert-butyl-10-ethoxy-5,15-dimethyl-9,11-dioxa-10-phosphatricyclo[10.4.0.0^{3,8}]hexadeca-1(12),3,5,7,13,15-hexaene
• Synonyms: 4,8-di(tert-butyl)-6-ethoxy-2,10-dimethyl-12H-dibenzo[d,g][1,3,2]dioxaphosphocine

Database IDs

• MDL Number: MFCD00204610
• PubChem SID: 162044550
• PubChem CID: 2775466

CALCULATED PROPERTIES

• Acid pKa: 13.783904
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.834586
• LogD (pH = 7.4): 8.834699
• Log P: 8.8347
• Molar Refractivity: 123.3739 cm^3
• Polarizability: 47.50217 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false