(1S,10S)-4,13,13-trimethyl-9-methylidene-5,11-dioxatricyclo[8.3.0.04,6]tridecan-12-one

• ChemBase ID: 304356
• Molecular Formular: C15H22O3
• Molecular Mass: 250.33338
• Monoisotopic Mass: 250.15689456
• SMILES: C1C[C@@H]2[C@@H](C(=C)CCC3C1(C)O3)OC(=O)C2(C)C
• Canonical SMILES: C=C1CCC2OC2(CC[C@@H]2[C@@H]1OC(=O)C2(C)C)C
• InChI: InChI=1S/C15H22O3/c1-9-5-6-11-15(4,18-11)8-7-10-12(9)17-13(16)14(10,2)3/h10-12H,1,5-8H2,2-4H3/t10-,11?,12-,15?/m1/s1
• InChIKey: RJLKXMONMKZDGP-NGWKBDRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10S)-4,13,13-trimethyl-9-methylidene-5,11-dioxatricyclo[8.3.0.0^4,^6]tridecan-12-one
• IUPAC Traditional name: (1S,10S)-4,13,13-trimethyl-9-methylidene-5,11-dioxatricyclo[8.3.0.0^4,^6]tridecan-12-one
• Synonyms: Epoxyparvinolide

Database IDs

• CAS Number: 102227-61-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9431098
• LogD (pH = 7.4): 2.9431098
• Log P: 2.9431098
• Molar Refractivity: 67.731 cm^3
• Polarizability: 27.389008 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder