3-({[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl]methyl}amino)-3-methyl-1λ6-thiolane-1,1-dione

• ChemBase ID: 195707
• Molecular Formular: C20H31NO4S
• Molecular Mass: 381.52944
• Monoisotopic Mass: 381.19737948
• SMILES: S1(=O)(=O)CC(NCC2C(=O)O[C@H]3[C@@H]2CC2[C@@](C3)(CCCC2=C)C)(CC1)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CNC1(C)CCS(=O)(=O)C1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C20H31NO4S/c1-13-5-4-6-19(2)10-17-14(9-16(13)19)15(18(22)25-17)11-21-20(3)7-8-26(23,24)12-20/h14-17,21H,1,4-12H2,2-3H3/t14-,15?,16?,17-,19-,20?/m1/s1
• InChIKey: UMIIIYBLSXDHMJ-PNTKGKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-dodecahydronaphtho[2,3-b]furan-3-yl]methyl}amino)-3-methyl-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[(3aR,8aR,9aR)-8a-methyl-5-methylidene-2-oxo-octahydro-3H-naphtho[2,3-b]furan-3-yl]methyl}amino)-3-methyl-1λ^6-thiolane-1,1-dione

Database IDs

• PubChem SID: 164251617
• PubChem CID: 16398631

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4684871
• LogD (pH = 7.4): 0.2110012
• Log P: 1.3219084
• Molar Refractivity: 99.79 cm^3
• Polarizability: 40.889328 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds