(3aR,8aR,9aR)-3-{[(2,2-dimethoxyethyl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 188265
• Molecular Formular: C19H31NO4
• Molecular Mass: 337.45374
• Monoisotopic Mass: 337.22530848
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCC(OC)OC
• Canonical SMILES: COC(CNCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)OC
• InChI: InChI=1S/C19H31NO4/c1-12-6-5-7-19(2)9-16-13(8-15(12)19)14(18(21)24-16)10-20-11-17(22-3)23-4/h13-17,20H,1,5-11H2,2-4H3/t13-,14?,15?,16-,19-/m1/s1
• InChIKey: QLQWTPOKMDDMPR-IWJNZZSASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[(2,2-dimethoxyethyl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[(2,2-dimethoxyethyl)amino]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164244175
• PubChem CID: 16397024

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.38395384
• LogD (pH = 7.4): 1.250082
• Log P: 2.493175
• Molar Refractivity: 91.4254 cm^3
• Polarizability: 36.977936 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds