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

• ChemBase ID: 202777
• Molecular Formular: C19H29NO2S
• Molecular Mass: 335.50406
• Monoisotopic Mass: 335.19190017
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1=C(CCC[C@@]1(C2)C)C)CN1CCSCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCSCC1)CC1=C(C)CCC[C@@]1(C2)C
• 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/h14-15,17H,3-12H2,1-2H3/t14-,15?,17-,19-/m1/s1
• InChIKey: KKBQRPDZWUMLQT-PQACXDNCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258687
• PubChem CID: 16400349

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.0025347504
• LogD (pH = 7.4): 1.7479944
• Log P: 2.9038632
• Molar Refractivity: 96.0615 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