(1S,3R,8S,10S,11R,12R,15S,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.01,3.04,8.08,10.012,17]nonadec-4-en-15-yl acetate

• ChemBase ID: 306371
• Molecular Formular: C22H28O6
• Molecular Mass: 388.45412
• Monoisotopic Mass: 388.18858862
• SMILES: C1[C@@H](C([C@@H]2[C@@](C1)([C@H]1[C@@]3(CC2)[C@@H](C2=C(C(=O)O[C@@]42[C@H]1O4)C)O3)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CC[C@@]13[C@H]2[C@@H]2O[C@]42OC(=O)C(=C4[C@H]3O1)C)C
• InChI: InChI=1S/C22H28O6/c1-10-14-16-21(26-16)9-6-12-19(3,4)13(25-11(2)23)7-8-20(12,5)15(21)17-22(14,27-17)28-18(10)24/h12-13,15-17H,6-9H2,1-5H3/t12-,13+,15+,16-,17+,20-,21+,22+/m1/s1
• InChIKey: WDPSZJMRQVJIBN-CLAXDQGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,8S,10S,11R,12R,15S,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.0^1,^3.0^4,^8.0^8,^1^0.0^1^2,^1^7]nonadec-4-en-15-yl acetate
• IUPAC Traditional name: (1S,3R,8S,10S,11R,12R,15S,17S)-5,12,16,16-tetramethyl-6-oxo-2,7,9-trioxahexacyclo[9.8.0.0^1,^3.0^4,^8.0^8,^1^0.0^1^2,^1^7]nonadec-4-en-15-yl acetate
• Synonyms: Gelomulide B

Database IDs

• CAS Number: 122537-60-4

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.135921
• LogD (pH = 7.4): 3.135921
• Log P: 3.135921
• Molar Refractivity: 97.3103 cm^3
• Polarizability: 39.61674 Å^3
• Polar Surface Area: 77.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder