(18S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol hydrate

• ChemBase ID: 183311
• Molecular Formular: C19H30O4
• Molecular Mass: 322.4391
• Monoisotopic Mass: 322.21440944
• SMILES: C123C4(OC5(O[C@]61C(CC4CC3)CCCC6)C(C2)CCCC5)O.O
• Canonical SMILES: OC12OC34CCCCC4CC42CCC1CC1[C@@]4(O3)CCCC1.O
• InChI: InChI=1S/C19H28O3.H2O/c20-19-14-7-10-16(19)12-15-6-2-4-9-18(15,22-19)21-17(16)8-3-1-5-13(17)11-14;/h13-15,20H,1-12H2;1H2/t13?,14?,15?,16?,17-,18?,19?;/m0./s1
• InChIKey: DNVWFBTVAKKTAQ-XCPIGDQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (18S)-19,20-dioxahexacyclo[9.8.2.0^1,^6.0^8,^1^8.0^8,^2^1.0^1^3,^1^8]henicosan-21-ol hydrate
• IUPAC Traditional name: (18S)-19,20-dioxahexacyclo[9.8.2.0^1,^6.0^8,^1^8.0^8,^2^1.0^1^3,^1^8]henicosan-21-ol hydrate

Database IDs

• PubChem SID: 164239221
• PubChem CID: 16395667

CALCULATED PROPERTIES

• Acid pKa: 11.353279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0670247
• LogD (pH = 7.4): 4.066977
• Log P: 4.0670257
• Molar Refractivity: 82.2418 cm^3
• Polarizability: 33.359886 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Rare Derivatives of Natural Compounds