5-methoxy-2-[(3R)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl]phenol

• ChemBase ID: 305591
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: c1(ccc2c(c1)OC[C@H](C2)c1ccc(cc1O)OC)OC
• Canonical SMILES: COc1ccc2c(c1)OC[C@H](C2)c1ccc(cc1O)OC
• InChI: InChI=1S/C17H18O4/c1-19-13-5-6-15(16(18)8-13)12-7-11-3-4-14(20-2)9-17(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m0/s1
• InChIKey: FWAWTPASGRNXTO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[(3R)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl]phenol
• IUPAC Traditional name: 5-methoxy-2-[(3R)-7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl]phenol
• Synonyms: 7-O-Methylvestitol; Isosativan

Database IDs

• CAS Number: 60102-29-6

CALCULATED PROPERTIES

• Acid pKa: 9.780515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.179878
• LogD (pH = 7.4): 3.178107
• Log P: 3.1799006
• Molar Refractivity: 79.9057 cm^3
• Polarizability: 30.877274 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder