(1R,3S,5R,8R,10R,12S)-5,10-dimethyl-15-methylidene-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-14-one

• ChemBase ID: 303967
• Molecular Formular: C15H20O4
• Molecular Mass: 264.3169
• Monoisotopic Mass: 264.13615912
• SMILES: C1C[C@@]2([C@@H](C[C@H]3[C@H](C[C@@]4([C@@H]1O4)C)OC(=O)C3=C)O2)C
• Canonical SMILES: O=C1O[C@@H]2[C@@H](C1=C)C[C@H]1O[C@]1(C)CC[C@@H]1[C@](C2)(C)O1
• InChI: InChI=1S/C15H20O4/c1-8-9-6-12-14(2,19-12)5-4-11-15(3,18-11)7-10(9)17-13(8)16/h9-12H,1,4-7H2,2-3H3/t9-,10+,11-,12+,14-,15-/m1/s1
• InChIKey: SSZZFAJCDFWCJW-RIMRTXSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5R,8R,10R,12S)-5,10-dimethyl-15-methylidene-4,9,13-trioxatetracyclo[10.3.0.0^3,^5.0^8,^1^0]pentadecan-14-one
• IUPAC Traditional name: (1R,3S,5R,8R,10R,12S)-5,10-dimethyl-15-methylidene-4,9,13-trioxatetracyclo[10.3.0.0^3,^5.0^8,^1^0]pentadecan-14-one
• Synonyms: 11(13)-Dehydroivaxillin

Database IDs

• CAS Number: 87441-73-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7859021
• LogD (pH = 7.4): 1.7859021
• Log P: 1.7859021
• Molar Refractivity: 67.5778 cm^3
• Polarizability: 27.382189 Å^3
• Polar Surface Area: 51.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0