(3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[(prop-2-en-1-yl)amino]methyl}-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 194116
• Molecular Formular: C18H27NO2
• Molecular Mass: 289.41248
• Monoisotopic Mass: 289.20417911
• SMILES: C1(=O)C([C@@H]2[C@H](O1)C[C@@]1(C(C2)C(=C)CCC1)C)CNCC=C
• Canonical SMILES: C=CCNCC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C
• InChI: InChI=1S/C18H27NO2/c1-4-8-19-11-14-13-9-15-12(2)6-5-7-18(15,3)10-16(13)21-17(14)20/h4,13-16,19H,1-2,5-11H2,3H3/t13-,14?,15?,16-,18-/m1/s1
• InChIKey: CSHHGJGWKOPDNO-BJQCOLKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-8a-methyl-5-methylidene-3-{[(prop-2-en-1-yl)amino]methyl}-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-8a-methyl-5-methylidene-3-[(prop-2-en-1-ylamino)methyl]-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164250026
• PubChem CID: 16398243

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.118027315
• LogD (pH = 7.4): 1.2075925
• Log P: 2.992498
• Molar Refractivity: 83.7635 cm^3
• Polarizability: 33.50828 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds