(3aR,5S,8aR,9aR)-3-{[(1,3-dioxolan-2-ylmethyl)(methyl)amino]methyl}-5,8a-dimethyl-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 203502
• Molecular Formular: C20H31NO4
• Molecular Mass: 349.46444
• Monoisotopic Mass: 349.22530848
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN(CC1OCCO1)C
• Canonical SMILES: CN(CC1C(=O)O[C@H]2[C@@H]1C=C1[C@@H](C)CCC[C@@]1(C2)C)CC1OCCO1
• InChI: InChI=1S/C20H31NO4/c1-13-5-4-6-20(2)10-17-14(9-16(13)20)15(19(22)25-17)11-21(3)12-18-23-7-8-24-18/h9,13-15,17-18H,4-8,10-12H2,1-3H3/t13-,14+,15?,17+,20+/m0/s1
• InChIKey: QITIRYHLULOZRG-RTVLJBADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-3-{[(1,3-dioxolan-2-ylmethyl)(methyl)amino]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-{[(1,3-dioxolan-2-ylmethyl)(methyl)amino]methyl}-5,8a-dimethyl-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164259412
• PubChem CID: 16400770

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22674842
• LogD (pH = 7.4): 1.9847736
• Log P: 2.6467645
• Molar Refractivity: 95.8236 cm^3
• Polarizability: 38.092556 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds