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

• ChemBase ID: 188426
• Molecular Formular: C19H29NO3
• Molecular Mass: 319.43846
• Monoisotopic Mass: 319.21474379
• SMILES: [C@@]123[C@@H](O1)[C@@H]1C(C(=O)O[C@@H]1C[C@]2(CCC[C@@H]3C)C)CN1CCCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCC1)[C@@H]1O[C@@]31[C@](C2)(C)CCC[C@@H]3C
• InChI: InChI=1S/C19H29NO3/c1-12-6-5-7-18(2)10-14-15(16-19(12,18)23-16)13(17(21)22-14)11-20-8-3-4-9-20/h12-16H,3-11H2,1-2H3/t12-,13?,14+,15+,16-,18+,19-/m0/s1
• InChIKey: HETBODHYGDLWHI-RWKTXVOJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244336
• PubChem CID: 16397083

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9103806
• LogD (pH = 7.4): 0.45518306
• Log P: 2.4447498
• Molar Refractivity: 86.8627 cm^3
• Polarizability: 35.0678 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