(1R,2S,4R,8S,9R,11R,12R)-12-(acetyloxy)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl 2-methylpropanoate

• ChemBase ID: 304778
• Molecular Formular: C21H30O8
• Molecular Mass: 410.4581
• Monoisotopic Mass: 410.19406792
• SMILES: C1[C@@]2([C@H](C[C@@H]3[C@@H]([C@@H](C[C@@]([C@@H]1OC(=O)C)(C)O2)OC(=O)C(C)C)C(=C)C(=O)O3)C)O
• Canonical SMILES: CC(=O)O[C@@H]1C[C@]2(O[C@]1(C)C[C@@H](OC(=O)C(C)C)[C@@H]1[C@@H](C[C@@H]2C)OC(=O)C1=C)O
• InChI: InChI=1S/C21H30O8/c1-10(2)18(23)28-15-8-20(6)16(26-13(5)22)9-21(25,29-20)11(3)7-14-17(15)12(4)19(24)27-14/h10-11,14-17,25H,4,7-9H2,1-3,5-6H3/t11-,14+,15+,16+,17-,20+,21+/m0/s1
• InChIKey: MFYNTWZAYXDJQB-HVQJFDAVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R,8S,9R,11R,12R)-12-(acetyloxy)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^4,^8]tetradecan-9-yl 2-methylpropanoate
• IUPAC Traditional name: (1R,2S,4R,8S,9R,11R,12R)-12-(acetyloxy)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0^4,^8]tetradecan-9-yl 2-methylpropanoate
• Synonyms: NPD; 1-Acetyltagitinin A

Database IDs

• CAS Number: 60547-63-9

CALCULATED PROPERTIES

• Acid pKa: 11.751563
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3976238
• LogD (pH = 7.4): 2.3976047
• Log P: 2.397624
• Molar Refractivity: 99.7002 cm^3
• Polarizability: 40.715847 Å^3
• Polar Surface Area: 108.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0