(1S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol

• ChemBase ID: 185158
• Molecular Formular: C20H30O3
• Molecular Mass: 318.4504
• Monoisotopic Mass: 318.21949482
• SMILES: C123[C@]4(O[C@]5(O[C@@]61C(CC4CCC3)CCCC6)C(C2)CCCC5)O
• Canonical SMILES: O[C@]12O[C@]34CCCCC4CC42CCCC1CC1[C@]4(O3)CCCC1
• InChI: InChI=1S/C20H30O3/c21-20-15-8-5-9-17(20)13-16-7-2-4-11-19(16,23-20)22-18(17)10-3-1-6-14(18)12-15/h14-16,21H,1-13H2/t14?,15?,16?,17?,18-,19+,20+/m1/s1
• InChIKey: GMYSGDXPXKUMOX-BVHMCJTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,19R,22R)-20,21-dioxahexacyclo[10.8.2.0^1,^6.0^8,^1^9.0^8,^2^2.0^1^4,^1^9]docosan-22-ol
• IUPAC Traditional name: (1S,19R,22R)-20,21-dioxahexacyclo[10.8.2.0^1,^6.0^8,^1^9.0^8,^2^2.0^1^4,^1^9]docosan-22-ol

Database IDs

• PubChem SID: 164241068
• PubChem CID: 71753099

CALCULATED PROPERTIES

• Acid pKa: 11.35333
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5115933
• LogD (pH = 7.4): 4.5115457
• Log P: 4.5115943
• Molar Refractivity: 86.8428 cm^3
• Polarizability: 35.19901 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds