(1S,2S,6S,7R,8S,10R,12R,14S,15S,19S,20S)-10-hydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-en-18-one

• ChemBase ID: 304609
• Molecular Formular: C22H32O6
• Molecular Mass: 392.48588
• Monoisotopic Mass: 392.21988874
• SMILES: C1(=C[C@H]([C@H]2[C@](C1=O)([C@@H]1[C@]3([C@@H](C2)O[C@H](C[C@H]3[C@H]([C@H]2[C@H]1OCO2)C)O)C)C)C)OC
• Canonical SMILES: COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1[C@@H]3OCO[C@H]3[C@@H]([C@H]3[C@@]1([C@@H](C2)O[C@H](C3)O)C)C
• InChI: InChI=1S/C22H32O6/c1-10-6-14(25-5)20(24)22(4)12(10)7-15-21(3)13(8-16(23)28-15)11(2)17-18(19(21)22)27-9-26-17/h6,10-13,15-19,23H,7-9H2,1-5H3/t10-,11-,12+,13+,15-,16-,17+,18-,19+,21-,22+/m1/s1
• InChIKey: OKSYGNZRHZRPCI-UAWKXHJYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,6S,7R,8S,10R,12R,14S,15S,19S,20S)-10-hydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icos-16-en-18-one
• IUPAC Traditional name: (1S,2S,6S,7R,8S,10R,12R,14S,15S,19S,20S)-10-hydroxy-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.0^2,^6.0^8,^2^0.0^1^4,^1^9]icos-16-en-18-one
• Synonyms: Picrasinol B

Database IDs

• CAS Number: 89498-91-9

CALCULATED PROPERTIES

• Acid pKa: 12.457563
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.317144
• LogD (pH = 7.4): 2.3171403
• Log P: 2.3171442
• Molar Refractivity: 102.5964 cm^3
• Polarizability: 40.874413 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder