(3aR,4S,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one

• ChemBase ID: 109128
• Molecular Formular: C18H16O6
• Molecular Mass: 328.31604
• Monoisotopic Mass: 328.09468823
• SMILES: Oc1c(O)cc(cc1)[C@@H]1[C@H]2COC(=O)[C@H]2Cc2cc(O)c(O)cc12
• Canonical SMILES: O=C1OC[C@H]2[C@@H]1Cc1cc(O)c(cc1[C@@H]2c1ccc(c(c1)O)O)O
• InChI: InChI=1S/C18H16O6/c19-13-2-1-8(4-14(13)20)17-10-6-16(22)15(21)5-9(10)3-11-12(17)7-24-18(11)23/h1-2,4-6,11-12,17,19-22H,3,7H2/t11-,12-,17-/m0/s1
• InChIKey: WQECJMDOMUSXDX-PRXAMGSTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4S,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1H,3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one
• IUPAC Traditional name: (3aR,4S,9aS)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3H,3aH,4H,9H,9aH-naphtho[2,3-c]furan-1-one
• Synonyms: β-CONIDENDROL

Database IDs

• PubChem SID: 162106276
• PubChem CID: 475935

CALCULATED PROPERTIES

• Acid pKa: 8.941685
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.4474156
• LogD (pH = 7.4): 2.4352658
• Log P: 2.4475718
• Molar Refractivity: 85.2554 cm^3
• Polarizability: 32.746475 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209942

MP Biomedicals Rare Chemical collection