(1R,3S,6S,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-8-one

• ChemBase ID: 181082
• Molecular Formular: C17H25NO3
• Molecular Mass: 291.3853
• Monoisotopic Mass: 291.18344367
• SMILES: [C@]123O[C@]1(CC[C@@H]1[C@@H]([C@H]2C(=CC3)C)OC(=O)C1CN(C)C)C
• Canonical SMILES: CN(CC1C(=O)O[C@H]2[C@H]1CC[C@]1([C@@]3([C@@H]2C(=CC3)C)O1)C)C
• InChI: InChI=1S/C17H25NO3/c1-10-5-8-17-13(10)14-11(6-7-16(17,2)21-17)12(9-18(3)4)15(19)20-14/h5,11-14H,6-9H2,1-4H3/t11-,12?,13+,14-,16-,17+/m0/s1
• InChIKey: QPLBGBUETBAFIV-LTOFHGMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,6S,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.0^1,^3.0^6,^1^0]tetradec-12-en-8-one
• IUPAC Traditional name: (1R,3S,6S,10S,11R)-7-[(dimethylamino)methyl]-3,12-dimethyl-2,9-dioxatetracyclo[9.3.0.0^1,^3.0^6,^1^0]tetradec-12-en-8-one

Database IDs

• PubChem SID: 164236992
• PubChem CID: 9926045

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8518568
• LogD (pH = 7.4): -0.39566284
• Log P: 1.457995
• Molar Refractivity: 80.4888 cm^3
• Polarizability: 31.87092 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