(2S,4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate

• ChemBase ID: 187525
• Molecular Formular: C26H32O5
• Molecular Mass: 424.52928
• Monoisotopic Mass: 424.22497412
• SMILES: [C@]12([C@@H](C([C@@H](OC(=O)C)CC2)(C)C)CCC(=C)[C@@H]1COc1cc2oc(=O)ccc2cc1)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)CCC(=C)[C@@H]2COc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C26H32O5/c1-16-6-10-22-25(3,4)23(30-17(2)27)12-13-26(22,5)20(16)15-29-19-9-7-18-8-11-24(28)31-21(18)14-19/h7-9,11,14,20,22-23H,1,6,10,12-13,15H2,2-5H3/t20-,22+,23-,26-/m0/s1
• InChIKey: MNGYOFNIAOWXIT-VBZBYZBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-{[(2-oxo-2H-chromen-7-yl)oxy]methyl}-decahydronaphthalen-2-yl acetate
• IUPAC Traditional name: (2S,4aR,5S,8aS)-1,1,4a-trimethyl-6-methylidene-5-{[(2-oxochromen-7-yl)oxy]methyl}-hexahydro-2H-naphthalen-2-yl acetate

Database IDs

• PubChem SID: 164243435
• PubChem CID: 7002233

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.776222
• LogD (pH = 7.4): 4.776222
• Log P: 4.776222
• Molar Refractivity: 118.7457 cm^3
• Polarizability: 46.746307 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds