(3aR,5S,8aR,9aR)-3-[(butylamino)methyl]-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 188412
• Molecular Formular: C19H31NO2
• Molecular Mass: 305.45494
• Monoisotopic Mass: 305.23547924
• SMILES: C1(=O)C([C@H]2C=C3[C@@](C[C@H]2O1)(CCC[C@@H]3C)C)CNCCCC
• Canonical SMILES: CCCCNCC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C19H31NO2/c1-4-5-9-20-12-15-14-10-16-13(2)7-6-8-19(16,3)11-17(14)22-18(15)21/h10,13-15,17,20H,4-9,11-12H2,1-3H3/t13-,14+,15?,17+,19+/m0/s1
• InChIKey: BVBAULRKXUPBJA-UZRLAVFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-[(butylamino)methyl]-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-3-[(butylamino)methyl]-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164244322
• PubChem CID: 16397077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.30384496
• LogD (pH = 7.4): 0.9363849
• Log P: 3.5272133
• Molar Refractivity: 89.5469 cm^3
• Polarizability: 35.591133 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds