N-[(1R,2E,4S)-5,5,6-trimethyl-3-[(1R,4R)-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ylidene]bicyclo[2.2.1]heptan-2-ylidene]hydroxylamine

• ChemBase ID: 182682
• Molecular Formular: C20H31NO
• Molecular Mass: 301.46624
• Monoisotopic Mass: 301.24056462
• SMILES: C\1(=C\2/[C@@H]3C(C([C@H](C2)C3)(C)C)C)/C(=N/O)/[C@@H]2C(C([C@H]1C2)(C)C)C
• Canonical SMILES: O/N=C/1\[C@H]2C[C@@H](\C1=C\1/C[C@@H]3C[C@H]1C(C3(C)C)C)C(C2C)(C)C
• InChI: InChI=1S/C20H31NO/c1-10-13-7-12(19(10,3)4)8-15(13)17-16-9-14(18(17)21-22)11(2)20(16,5)6/h10-14,16,22H,7-9H2,1-6H3/b17-15-,21-18+/t10?,11?,12-,13-,14-,16-/m1/s1
• InChIKey: CCDHTPVHZBYPLL-QQLQZJGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2E,4S)-5,5,6-trimethyl-3-[(1R,4R)-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ylidene]bicyclo[2.2.1]heptan-2-ylidene]hydroxylamine
• IUPAC Traditional name: N-[(1R,2E,4S)-5,5,6-trimethyl-3-[(1R,4R)-5,5,6-trimethylbicyclo[2.2.1]heptan-2-ylidene]bicyclo[2.2.1]heptan-2-ylidene]hydroxylamine

Database IDs

• PubChem SID: 164238592
• PubChem CID: 16395509

CALCULATED PROPERTIES

• Acid pKa: 11.549437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7840414
• LogD (pH = 7.4): 4.7845454
• Log P: 4.784583
• Molar Refractivity: 90.9618 cm^3
• Polarizability: 35.843147 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (2:1)
• Classification: Rare Derivatives of Natural Compounds