(1S,3R,8R,10S,11R,14S,16S)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadec-4-en-14-yl acetate

• ChemBase ID: 306358
• Molecular Formular: C22H30O5
• Molecular Mass: 374.4706
• Monoisotopic Mass: 374.20932406
• SMILES: C1[C@@H](C([C@@H]2[C@@](C1)([C@H]1[C@@]3(CC2)[C@@H](C2=C(C(=O)O[C@@H]2C1)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]2C[C@H]2OC(=O)C(=C2[C@H]3O1)C)C
• InChI: InChI=1S/C22H30O5/c1-11-17-13(26-19(11)24)10-15-21(5)8-7-16(25-12(2)23)20(3,4)14(21)6-9-22(15)18(17)27-22/h13-16,18H,6-10H2,1-5H3/t13-,14-,15+,16+,18-,21-,22+/m1/s1
• InChIKey: FEAJKDLCGUYWFP-YNWCVRRFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,8R,10S,11R,14S,16S)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0^1,^3.0^4,^8.0^1^1,^1^6]octadec-4-en-14-yl acetate
• IUPAC Traditional name: (1S,3R,8R,10S,11R,14S,16S)-5,11,15,15-tetramethyl-6-oxo-2,7-dioxapentacyclo[8.8.0.0^1,^3.0^4,^8.0^1^1,^1^6]octadec-4-en-14-yl acetate
• Synonyms: Gelomulide A

Database IDs

• CAS Number: 122537-59-1

CALCULATED PROPERTIES

• Acid pKa: 13.940071
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1972485
• LogD (pH = 7.4): 3.1972482
• Log P: 3.1972485
• Molar Refractivity: 98.0904 cm^3
• Polarizability: 39.61218 Å^3
• Polar Surface Area: 65.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder