(1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-(thiomorpholin-4-ylmethyl)-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one

• ChemBase ID: 193140
• Molecular Formular: C19H29NO3S
• Molecular Mass: 351.50346
• Monoisotopic Mass: 351.18681479
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCSCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCSCC1)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C19H29NO3S/c1-12-4-3-5-18(2)10-14-15(16-19(12,18)23-16)13(17(21)22-14)11-20-6-8-24-9-7-20/h12-16H,3-11H2,1-2H3/t12-,13?,14+,15+,16-,18+,19-/m0/s1
• InChIKey: CKYQAVNWWXHSSL-RWKTXVOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-(thiomorpholin-4-ylmethyl)-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one
• IUPAC Traditional name: (1R,3S,4R,8R,10R,14S)-10,14-dimethyl-5-(thiomorpholin-4-ylmethyl)-2,7-dioxatetracyclo[8.4.0.0^1,^3.0^4,^8]tetradecan-6-one

Database IDs

• PubChem SID: 164249050
• PubChem CID: 16398012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.36594346
• LogD (pH = 7.4): 1.401932
• Log P: 2.4001112
• Molar Refractivity: 94.6818 cm^3
• Polarizability: 38.132988 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds