(1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane

• ChemBase ID: 2634
• Molecular Formular: C10H16O
• Molecular Mass: 152.23344
• Monoisotopic Mass: 152.12011513
• SMILES: CC(=C)[C@@H]1CC[C@@]2(C)O[C@H]2C1
• Canonical SMILES: CC(=C)[C@@H]1CC[C@@]2([C@H](C1)O2)C
• InChI: InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1
• InChIKey: CCEFMUBVSUDRLG-KXUCPTDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
• IUPAC Traditional name: (4R)-limonene 1β,2β-epoxide
• Synonyms: D-Limonene 1,2-Epoxide

Database IDs

• PubChem SID: 46507994; 160966083
• PubChem CID: 6857487

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3190312
• LogD (pH = 7.4): 2.3190312
• Log P: 2.3190312
• Molar Refractivity: 45.2408 cm^3
• Polarizability: 18.148024 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.81
• LOG S: -2.64
• Solubility (Water): 3.51e-01 g/l

DETAILS

DrugBank - DB02924

Drug information: experimental