4-{2-[(1S,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}-5-hydroxy-2,5-dihydrofuran-2-one

• ChemBase ID: 306006
• Molecular Formular: C20H30O5
• Molecular Mass: 350.4492
• Monoisotopic Mass: 350.20932406
• SMILES: C1C=C([C@]2([C@H](C1)[C@]([C@@H](C[C@@H]2O)C)(CCC1=CC(=O)OC1O)C)C)CO
• Canonical SMILES: OCC1=CCC[C@H]2[C@@]1(C)[C@@H](O)C[C@H]([C@]2(C)CCC1=CC(=O)OC1O)C
• InChI: InChI=1S/C20H30O5/c1-12-9-16(22)20(3)14(11-21)5-4-6-15(20)19(12,2)8-7-13-10-17(23)25-18(13)24/h5,10,12,15-16,18,21-22,24H,4,6-9,11H2,1-3H3/t12-,15-,16+,18?,19+,20+/m1/s1
• InChIKey: ANOAUERKWIARIN-HKQZTGDUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(1S,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]ethyl}-5-hydroxy-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-{2-[(1S,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-5-hydroxy-5H-furan-2-one
• Synonyms: 6α,16,18-Trihydroxycleroda -3,13-dien-15,16-olide

Database IDs

• CAS Number: 1017233-48-5

CALCULATED PROPERTIES

• Acid pKa: 7.2843194
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1558027
• LogD (pH = 7.4): 1.8003476
• Log P: 2.1628785
• Molar Refractivity: 95.5963 cm^3
• Polarizability: 37.537582 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder