(1S,3aR,4S,9aR)-4-(4-hydroxy-3-methoxyphenyl)-1,7-dimethoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-6-ol

• ChemBase ID: 304198
• Molecular Formular: C21H24O6
• Molecular Mass: 372.41166
• Monoisotopic Mass: 372.15728849
• SMILES: c1(c(cc2c(c1)C[C@@H]1[C@@H]([C@H]2c2ccc(c(c2)OC)O)CO[C@@H]1OC)O)OC
• Canonical SMILES: CO[C@H]1OC[C@H]2[C@H]1Cc1cc(OC)c(cc1[C@@H]2c1ccc(c(c1)OC)O)O
• InChI: InChI=1S/C21H24O6/c1-24-18-7-11(4-5-16(18)22)20-13-9-17(23)19(25-2)8-12(13)6-14-15(20)10-27-21(14)26-3/h4-5,7-9,14-15,20-23H,6,10H2,1-3H3/t14-,15+,20+,21+/m1/s1
• InChIKey: PWKVHHWFBTXMHU-UFNANVBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3aR,4S,9aR)-4-(4-hydroxy-3-methoxyphenyl)-1,7-dimethoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-6-ol
• IUPAC Traditional name: (1S,3aR,4S,9aR)-4-(4-hydroxy-3-methoxyphenyl)-1,7-dimethoxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-6-ol
• Synonyms: Tsugacetal; Formosanol

Database IDs

• CAS Number: 101312-79-2

CALCULATED PROPERTIES

• Acid pKa: 9.83327
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1066737
• LogD (pH = 7.4): 3.105104
• Log P: 3.1066937
• Molar Refractivity: 100.1988 cm^3
• Polarizability: 38.85146 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder