(1R,13S)-1,14-dihydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2(11),3,5,9,15,18-hexaen-17-one

• ChemBase ID: 305688
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: C1(=O)C=CC2(C(=C1)OC[C@]1([C@@H]2Oc2c1cc1c(c2)OC(C=C1)(C)C)O)O
• Canonical SMILES: O=C1C=CC2(C(=C1)OC[C@]1([C@@H]2Oc2c1cc1c(c2)OC(C=C1)(C)C)O)O
• InChI: InChI=1S/C20H18O6/c1-18(2)5-3-11-7-13-15(9-14(11)26-18)25-17-19(22)6-4-12(21)8-16(19)24-10-20(13,17)23/h3-9,17,22-23H,10H2,1-2H3/t17-,19?,20+/m1/s1
• InChIKey: PDSPTIAGLVOKKO-BPYOIECJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,13S)-1,14-dihydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^4,^1^9]henicosa-2(11),3,5,9,15,18-hexaen-17-one
• IUPAC Traditional name: (1R,13S)-1,14-dihydroxy-7,7-dimethyl-8,12,20-trioxapentacyclo[11.8.0.0^2,^1^1.0^4,^9.0^1^4,^1^9]henicosa-2(11),3,5,9,15,18-hexaen-17-one
• Synonyms: Hydroxytuberosone

Database IDs

• CAS Number: 95456-43-2

CALCULATED PROPERTIES

• Acid pKa: 11.7419405
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2522628
• LogD (pH = 7.4): 1.2522433
• Log P: 1.2522631
• Molar Refractivity: 95.3821 cm^3
• Polarizability: 35.93246 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder