(3aS,5aS,9bS)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-5a,9-dimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione

• ChemBase ID: 193541
• Molecular Formular: C21H29NO4
• Molecular Mass: 359.45926
• Monoisotopic Mass: 359.20965841
• SMILES: C12=C(C(=O)C=C[C@@]2(CC[C@@H]2[C@@H]1OC(=O)C2CN1CC(OC(C1)C)C)C)C
• Canonical SMILES: CC1CN(CC(O1)C)CC1C(=O)O[C@H]2[C@H]1CC[C@@]1(C2=C(C)C(=O)C=C1)C
• InChI: InChI=1S/C21H29NO4/c1-12-9-22(10-13(2)25-12)11-16-15-5-7-21(4)8-6-17(23)14(3)18(21)19(15)26-20(16)24/h6,8,12-13,15-16,19H,5,7,9-11H2,1-4H3/t12?,13?,15-,16?,19-,21-/m0/s1
• InChIKey: GDXMPYQBACNJOM-JNIRPKGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,5aS,9bS)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-5a,9-dimethyl-2H,3H,3aH,4H,5H,5aH,8H,9bH-naphtho[1,2-b]furan-2,8-dione
• IUPAC Traditional name: (3aS,5aS,9bS)-3-[(2,6-dimethylmorpholin-4-yl)methyl]-5a,9-dimethyl-3H,3aH,4H,5H,9bH-naphtho[1,2-b]furan-2,8-dione

Database IDs

• PubChem SID: 164249451
• PubChem CID: 16398131

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9197346
• LogD (pH = 7.4): 2.422366
• Log P: 2.6438017
• Molar Refractivity: 100.246 cm^3
• Polarizability: 39.07109 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds