4-[(1R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline; N,N-dimethyl-4-[(1R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline

• ChemBase ID: 187548
• Molecular Formular: C38H54N2O2
• Molecular Mass: 570.84756
• Monoisotopic Mass: 570.41852898
• SMILES: O1C([C@H]2C[C@@H](C1(C)C)CCC2=C)c1ccc(N(C)C)cc1.O1C([C@H]2C[C@@H](C1(C)C)CC=C2C)c1ccc(N(C)C)cc1
• Canonical SMILES: CC1=CC[C@H]2C[C@@H]1C(OC2(C)C)c1ccc(cc1)N(C)C.C=C1CC[C@H]2C[C@@H]1C(OC2(C)C)c1ccc(cc1)N(C)C
• InChI: InChI=1S/2C19H27NO/c2*1-13-6-9-15-12-17(13)18(21-19(15,2)3)14-7-10-16(11-8-14)20(4)5/h6-8,10-11,15,17-18H,9,12H2,1-5H3;7-8,10-11,15,17-18H,1,6,9,12H2,2-5H3/t2*15-,17-,18?/m11/s1
• InChIKey: IQKQIISGBMBMFK-BENLPQJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline; N,N-dimethyl-4-[(1R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline
• IUPAC Traditional name: 4-[(1R,5R)-4,4-dimethyl-8-methylidene-3-oxabicyclo[3.3.1]nonan-2-yl]-N,N-dimethylaniline; N,N-dimethyl-4-[(1R,5R)-4,4,8-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]aniline

Database IDs

• PubChem SID: 164243458
• PubChem CID: 16396849

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1387005
• LogD (pH = 7.4): 4.2134714
• Log P: 4.214513
• Molar Refractivity: 88.991 cm^3
• Polarizability: 34.429607 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: 2 Isomers (3:7)
• Classification: Derivatives & analogs of Natural Compounds