(1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradecan-5-one

• ChemBase ID: 188331
• Molecular Formular: C15H20O3
• Molecular Mass: 248.3175
• Monoisotopic Mass: 248.1412445
• SMILES: [C@@]123O[C@@]1(CCC[C@@]2(C[C@@H]1[C@@H](C(=C)C(=O)O1)C3)C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1=C)C[C@@]13[C@](C2)(C)CCC[C@]3(O1)C
• InChI: InChI=1S/C15H20O3/c1-9-10-7-15-13(2,8-11(10)17-12(9)16)5-4-6-14(15,3)18-15/h10-11H,1,4-8H2,2-3H3/t10-,11-,13-,14-,15+/m1/s1
• InChIKey: BSZNUAGWEMADPW-BBIZWXPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.0^1,^1^3.0^3,^7]tetradecan-5-one
• IUPAC Traditional name: (1S,3R,7R,9R,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[7.5.0.0^1,^1^3.0^3,^7]tetradecan-5-one

Database IDs

• PubChem SID: 164244241
• PubChem CID: 7078375

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.626679
• LogD (pH = 7.4): 2.626679
• Log P: 2.626679
• Molar Refractivity: 65.889 cm^3
• Polarizability: 26.66545 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds