(3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(thiomorpholin-4-ylmethyl)-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one

• ChemBase ID: 187984
• Molecular Formular: C19H29NO2S
• Molecular Mass: 335.50406
• Monoisotopic Mass: 335.19190017
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C=C1[C@@](C2)(CCC[C@@H]1C)C)CN1CCSCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCSCC1)C=C1[C@](C2)(C)CCC[C@@H]1C
• InChI: InChI=1S/C19H29NO2S/c1-13-4-3-5-19(2)11-17-14(10-16(13)19)15(18(21)22-17)12-20-6-8-23-9-7-20/h10,13-15,17H,3-9,11-12H2,1-2H3/t13-,14+,15?,17+,19+/m0/s1
• InChIKey: UREJTNAIOFLZPI-UZRLAVFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(thiomorpholin-4-ylmethyl)-2H,3H,3aH,5H,6H,7H,8H,8aH,9H,9aH-naphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,5S,8aR,9aR)-5,8a-dimethyl-3-(thiomorpholin-4-ylmethyl)-3H,3aH,5H,6H,7H,8H,9H,9aH-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164243894
• PubChem CID: 16396933

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.06515687
• LogD (pH = 7.4): 1.814919
• Log P: 2.9475212
• Molar Refractivity: 96.3281 cm^3
• Polarizability: 37.920216 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds