methyl (1S,2R)-1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,4,5-tetrahydro-1H-benzo[7]annulene-6-carboxylate

• ChemBase ID: 305750
• Molecular Formular: C21H26O3
• Molecular Mass: 326.42934
• Monoisotopic Mass: 326.18819469
• SMILES: C12=C(CC[C@H]([C@@]1(CCc1cocc1)C)C)CC(=CC=C2)C(=O)OC
• Canonical SMILES: COC(=O)C1=CC=CC2=C(C1)CC[C@H]([C@]2(C)CCc1cocc1)C
• InChI: InChI=1S/C21H26O3/c1-15-7-8-17-13-18(20(22)23-3)5-4-6-19(17)21(15,2)11-9-16-10-12-24-14-16/h4-6,10,12,14-15H,7-9,11,13H2,1-3H3/t15-,21+/m1/s1
• InChIKey: CHQQKKJBNXRIGN-VFNWGFHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,2R)-1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,4,5-tetrahydro-1H-benzo[7]annulene-6-carboxylate
• IUPAC Traditional name: methyl (1S,2R)-1-[2-(furan-3-yl)ethyl]-1,2-dimethyl-2,3,4,5-tetrahydrobenzo[7]annulene-6-carboxylate
• Synonyms: Methyl dodovisate A

Database IDs

• CAS Number: 1246937-33-6

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.789903
• LogD (pH = 7.4): 4.789903
• Log P: 4.789903
• Molar Refractivity: 97.6716 cm^3
• Polarizability: 37.004833 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow oil