prop-2-en-1-yl (2S)-3-methyl-8-oxatricyclo[3.2.1.02,4]oct-6-ene-3-carboxylate

• ChemBase ID: 180981
• Molecular Formular: C12H14O3
• Molecular Mass: 206.23776
• Monoisotopic Mass: 206.09429431
• SMILES: C1(C2[C@@H]1C1OC2C=C1)(C(=O)OCC=C)C
• Canonical SMILES: C=CCOC(=O)C1(C)C2[C@@H]1C1OC2C=C1
• InChI: InChI=1S/C12H14O3/c1-3-6-14-11(13)12(2)9-7-4-5-8(15-7)10(9)12/h3-5,7-10H,1,6H2,2H3/t7?,8?,9-,10?,12?/m0/s1
• InChIKey: NCFQFXLHJKOXEF-QHFZNNSSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl (2S)-3-methyl-8-oxatricyclo[3.2.1.0^2,^4]oct-6-ene-3-carboxylate
• IUPAC Traditional name: prop-2-en-1-yl (2S)-3-methyl-8-oxatricyclo[3.2.1.0^2,^4]oct-6-ene-3-carboxylate

Database IDs

• PubChem SID: 164236891
• PubChem CID: 24157530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4831256
• LogD (pH = 7.4): 1.4831256
• Log P: 1.4831256
• Molar Refractivity: 55.4562 cm^3
• Polarizability: 21.631712 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers, Conformers
• Classification: Rare Derivatives of Natural Compounds