(3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

• ChemBase ID: 188398
• Molecular Formular: C19H29NO3S
• Molecular Mass: 351.50346
• Monoisotopic Mass: 351.18681479
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@]3(OC3)CCC[C@@]1(C2)C)CN1CCSCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCSCC1)CC1[C@](C2)(C)CCC[C@]21OC2
• InChI: InChI=1S/C19H29NO3S/c1-18-3-2-4-19(12-22-19)16(18)9-13-14(17(21)23-15(13)10-18)11-20-5-7-24-8-6-20/h13-16H,2-12H2,1H3/t13-,14?,15-,16?,18-,19+/m1/s1
• InChIKey: ISRUYQDZFXREJX-PPVHWFQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)-decahydro-2H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one
• IUPAC Traditional name: (3aR,5R,8aR,9aR)-8a-methyl-3-(thiomorpholin-4-ylmethyl)-octahydro-3H-spiro[naphtho[2,3-b]furan-5,2'-oxirane]-2-one

Database IDs

• PubChem SID: 164244308
• PubChem CID: 16397071

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.70621103
• LogD (pH = 7.4): 1.0483102
• Log P: 2.1526868
• Molar Refractivity: 95.1938 cm^3
• Polarizability: 38.132988 Å^3
• Polar Surface Area: 42.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds