naphthalen-2-yl (1R,4R,7R)-5-methyl-7-(propan-2-yl)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate

• ChemBase ID: 143315
• Molecular Formular: C23H24O2
• Molecular Mass: 332.43546
• Monoisotopic Mass: 332.17763001
• SMILES: CC1=C[C@H]2[C@H](C[C@@H]1C=C2C(=O)Oc1ccc2ccccc2c1)C(C)C
• Canonical SMILES: CC([C@H]1C[C@@H]2C=C([C@H]1C=C2C)C(=O)Oc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H24O2/c1-14(2)20-12-18-13-22(21(20)10-15(18)3)23(24)25-19-9-8-16-6-4-5-7-17(16)11-19/h4-11,13-14,18,20-21H,12H2,1-3H3/t18-,20-,21+/m1/s1
• InChIKey: GVTUQEGQEVADFM-NRSPTQNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-2-yl (1R,4R,7R)-5-methyl-7-(propan-2-yl)bicyclo[2.2.2]octa-2,5-diene-2-carboxylate
• IUPAC Traditional name: naphthalen-2-yl (1R,4R,7R)-7-isopropyl-5-methylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate
• Synonyms: 2-Naphthyl (1R,4R,7R)-7-isopropyl-5-methylbicyclo[2.2.2]octa-2,5-diene-2-carboxylate; 2-萘基 (1R,4R,7R)-7-异丙基-5-甲基二环[2.2.2]辛-2,5-二烯-2-羧酸酯

Database IDs

• CAS Number: 1188966-75-7
• MDL Number: MFCD16878976
• PubChem SID: 162237536
• PubChem CID: 53495184

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7775655
• LogD (pH = 7.4): 5.7775655
• Log P: 5.7775655
• Molar Refractivity: 102.1105 cm^3
• Polarizability: 40.66679 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 90-94 °C

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C23H24O2

DETAILS

Sigma Aldrich - 723460

Packaging
1 g in glass bottle