(3aS,4aR,9aR)-4-hydroxy-4a,5-dimethyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 201780
• Molecular Formular: C28H38N2O3
• Molecular Mass: 450.61292
• Monoisotopic Mass: 450.28824309
• SMILES: C1([C@H]2C([C@]3(C(=CCCC3C)C[C@H]2OC1=O)C)O)CN1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C/C=C/c1ccccc1)C(O)[C@]1(C(=CCCC1C)C2)C
• InChI: InChI=1S/C28H38N2O3/c1-20-8-6-12-22-18-24-25(26(31)28(20,22)2)23(27(32)33-24)19-30-16-14-29(15-17-30)13-7-11-21-9-4-3-5-10-21/h3-5,7,9-12,20,23-26,31H,6,8,13-19H2,1-2H3/b11-7+/t20?,23?,24-,25-,26?,28-/m1/s1
• InChIKey: OENXBRAOGMLWJQ-OWAKHSTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4aR,9aR)-4-hydroxy-4a,5-dimethyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-2H,3H,3aH,4H,4aH,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aS,4aR,9aR)-4-hydroxy-4a,5-dimethyl-3-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-3H,3aH,4H,5H,6H,7H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164257690
• PubChem CID: 16399928

CALCULATED PROPERTIES

• Acid pKa: 14.307273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95611286
• LogD (pH = 7.4): 2.7306976
• Log P: 3.5786164
• Molar Refractivity: 133.366 cm^3
• Polarizability: 51.967743 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds