(1R,4S,5aS,9aS)-1,4-dihydroxy-6,6,9a-trimethyl-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-3-one

• ChemBase ID: 305537
• Molecular Formular: C15H22O4
• Molecular Mass: 266.33278
• Monoisotopic Mass: 266.15180918
• SMILES: C1CC([C@H]2[C@](C1)(C1=C([C@H](C2)O)C(=O)O[C@H]1O)C)(C)C
• Canonical SMILES: O[C@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=O)O[C@H]2O)C
• InChI: InChI=1S/C15H22O4/c1-14(2)5-4-6-15(3)9(14)7-8(16)10-11(15)13(18)19-12(10)17/h8-9,13,16,18H,4-7H2,1-3H3/t8-,9-,13+,15-/m0/s1
• InChIKey: FFDNVMGPKVVVOG-JCTPYMPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S,5aS,9aS)-1,4-dihydroxy-6,6,9a-trimethyl-1H,3H,4H,5H,5aH,6H,7H,8H,9H,9aH-naphtho[1,2-c]furan-3-one
• IUPAC Traditional name: (1R,4S,5aS,9aS)-1,4-dihydroxy-6,6,9a-trimethyl-1H,4H,5H,5aH,7H,8H,9H-naphtho[1,2-c]furan-3-one
• Synonyms: Fuegin

Database IDs

• CAS Number: 6750-10-3

CALCULATED PROPERTIES

• Acid pKa: 11.590641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8924664
• LogD (pH = 7.4): 1.8924388
• Log P: 1.8924668
• Molar Refractivity: 69.8275 cm^3
• Polarizability: 27.95942 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder