(2R,3S,11'R,12'R)-4,6,8',11'-tetrahydroxy-2,12'-bis(4-hydroxyphenyl)-2H-5',13'-dioxaspiro[1-benzofuran-3,3'-tricyclo[7.4.0.02,6]tridecane]-1',6',8'-trien-4'-one

• ChemBase ID: 306236
• Molecular Formular: C30H22O10
• Molecular Mass: 542.48968
• Monoisotopic Mass: 542.1212969
• SMILES: c12cc(c3c(c1[C@]1(C(=O)O2)[C@H](Oc2c1c(cc(c2)O)O)c1ccc(cc1)O)O[C@@H]([C@@H](C3)O)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)[C@H]1Oc2c(C[C@H]1O)c(O)cc1c2[C@]2(C(=O)O1)[C@H](Oc1c2c(O)cc(c1)O)c1ccc(cc1)O
• InChI: InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)40-26)30(29(37)39-23)24-20(35)9-17(33)10-22(24)38-28(30)14-3-7-16(32)8-4-14/h1-10,12,21,26,28,31-36H,11H2/t21-,26-,28-,30+/m1/s1
• InChIKey: RNDNBGULZNCSNB-QCWIYXSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,11'R,12'R)-4,6,8',11'-tetrahydroxy-2,12'-bis(4-hydroxyphenyl)-2H-5',13'-dioxaspiro[1-benzofuran-3,3'-tricyclo[7.4.0.0^2,^6]tridecane]-1',6',8'-trien-4'-one
• IUPAC Traditional name: (2R,3S,11'R,12'R)-4,6,8',11'-tetrahydroxy-2,12'-bis(4-hydroxyphenyl)-2H-5',13'-dioxaspiro[1-benzofuran-3,3'-tricyclo[7.4.0.0^2,^6]tridecane]-1',6',8'-trien-4'-one
• Synonyms: Abiesinol F

Database IDs

• CAS Number: 1190070-91-7

CALCULATED PROPERTIES

• Log P: 4.057076
• Molar Refractivity: 139.0863 cm^3
• Polarizability: 53.703125 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: 8.588601
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): 4.056724
• LogD (pH = 7.4): 4.0293965

PROPERTIES

Physical Property

• Apperance: Powder