(3R,5S)-1,6-bis(2,4-dimethoxyphenyl)dispiro[2.1.25.33]decan-4-one

• ChemBase ID: 182805
• Molecular Formular: C26H30O5
• Molecular Mass: 422.5134
• Monoisotopic Mass: 422.20932406
• SMILES: [C@@]12(C(C1)c1c(cc(cc1)OC)OC)C(=O)[C@]1(C(C1)c1c(cc(cc1)OC)OC)CCC2
• Canonical SMILES: COc1cc(OC)ccc1C1C[C@@]21CCC[C@]1(C2=O)CC1c1ccc(cc1OC)OC
• InChI: InChI=1S/C26H30O5/c1-28-16-6-8-18(22(12-16)30-3)20-14-25(20)10-5-11-26(24(25)27)15-21(26)19-9-7-17(29-2)13-23(19)31-4/h6-9,12-13,20-21H,5,10-11,14-15H2,1-4H3/t20?,21?,25-,26+
• InChIKey: NLWKUVKXSDFLCE-HWUWZZFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1,6-bis(2,4-dimethoxyphenyl)dispiro[2.1.2^5.3^3]decan-4-one
• IUPAC Traditional name: (3R,5S)-1,6-bis(2,4-dimethoxyphenyl)dispiro[2.1.2^5.3^3]decan-4-one

Database IDs

• PubChem SID: 164238715
• PubChem CID: 16395539

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9697046
• LogD (pH = 7.4): 4.9697046
• Log P: 4.9697046
• Molar Refractivity: 117.934 cm^3
• Polarizability: 46.29114 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds