(2R,6R)-2-{[(2R,6R)-1-oxo-13-oxadispiro[5.0.57.16]tridecan-2-yl]methyl}-13-oxadispiro[5.0.57.16]tridecan-1-one hydrate

• ChemBase ID: 186731
• Molecular Formular: C25H38O5
• Molecular Mass: 418.56622
• Monoisotopic Mass: 418.27192432
• SMILES: [C@@]12(OC31CCCCC3)C(=O)[C@@H](C[C@@H]1C(=O)[C@@]3(OC43CCCCC4)CCC1)CCC2.O
• Canonical SMILES: O=C1[C@H](CCC[C@@]21OC12CCCCC1)C[C@H]1CCC[C@@]2(C1=O)OC12CCCCC1.O
• InChI: InChI=1S/C25H36O4.H2O/c26-20-18(9-7-15-24(20)22(28-24)11-3-1-4-12-22)17-19-10-8-16-25(21(19)27)23(29-25)13-5-2-6-14-23;/h18-19H,1-17H2;1H2/t18-,19-,24+,25+;/m1./s1
• InChIKey: SSOPBPXCXHZBQV-XTOCKLMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-2-{[(2R,6R)-1-oxo-13-oxadispiro[5.0.5^7.1^6]tridecan-2-yl]methyl}-13-oxadispiro[5.0.5^7.1^6]tridecan-1-one hydrate
• IUPAC Traditional name: (2R,6R)-2-{[(2R,6R)-1-oxo-13-oxadispiro[5.0.5^7.1^6]tridecan-2-yl]methyl}-13-oxadispiro[5.0.5^7.1^6]tridecan-1-one hydrate

Database IDs

• PubChem SID: 164242641
• PubChem CID: 44655598

CALCULATED PROPERTIES

• Acid pKa: 18.56276
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.953132
• LogD (pH = 7.4): 5.953132
• Log P: 5.953132
• Molar Refractivity: 109.5264 cm^3
• Polarizability: 43.936447 Å^3
• Polar Surface Area: 59.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2O
• Classification: Derivatives & analogs of Natural Compounds