13-hydroxy-12,14-dioxa-13$l^{5}-phosphapentacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{18,23}]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-one

• ChemBase ID: 106149
• Molecular Formular: C20H21O4P
• Molecular Mass: 356.352101
• Monoisotopic Mass: 356.11774578
• SMILES: OP1(=O)OC2CCc3ccccc3C2c2c(O1)ccc1c2CCCC1
• Canonical SMILES: OP1(=O)OC2CCc3c(C2c2c(O1)ccc1c2CCCC1)cccc3
• InChI: InChI=1S/C20H21O4P/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h1,3,5,7,10,12,17,19H,2,4,6,8-9,11H2,(H,21,22)
• InChIKey: BSLPDWKNTGTZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-hydroxy-12,14-dioxa-13$l^{5}-phosphapentacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{18,23}]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-one
• IUPAC Traditional name: 13-hydroxy-12,14-dioxa-13$l^{5}-phosphapentacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{18,23}]tricosa-1(15),3,5,7,16,18(23)-hexaen-13-one
• Synonyms: S(+)-1,1'-BINAPHTHYL-2,2'-DIYL HYDROGEN PHOSPHATE

Database IDs

• CAS Number: 35193-64-7
• PubChem SID: 162087196
• PubChem CID: 44134577

CALCULATED PROPERTIES

• Acid pKa: 1.3581581
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5598795
• LogD (pH = 7.4): 2.5526145
• Log P: 4.92892
• Molar Refractivity: 96.3333 cm^3
• Polarizability: 37.390774 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >99%

DETAILS

MP Biomedicals - 02199548

White powder.
Optical Purity: >99%
Chemical Purity: >98%