(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxy-3-methoxybenzoate

• ChemBase ID: 203621
• Molecular Formular: C23H32O5
• Molecular Mass: 388.49718
• Monoisotopic Mass: 388.22497412
• SMILES: [C@@H]12[C@@](CC[C@@]2(CC=C(C[C@@H]1OC(=O)c1cc(c(cc1)O)OC)C)C)(C(C)C)O
• Canonical SMILES: COc1cc(ccc1O)C(=O)O[C@H]1CC(=CC[C@@]2([C@@H]1[C@@](O)(CC2)C(C)C)C)C
• InChI: InChI=1S/C23H32O5/c1-14(2)23(26)11-10-22(4)9-8-15(3)12-19(20(22)23)28-21(25)16-6-7-17(24)18(13-16)27-5/h6-8,13-14,19-20,24,26H,9-12H2,1-5H3/t19-,20+,22-,23+/m0/s1
• InChIKey: YEQVRBJRNFLOQJ-PABCKOPISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-(propan-2-yl)-1,2,3,3a,4,5,8,8a-octahydroazulen-4-yl 4-hydroxy-3-methoxybenzoate
• IUPAC Traditional name: (3R,3aS,4S,8aR)-3-hydroxy-3-isopropyl-6,8a-dimethyl-1,2,3a,4,5,8-hexahydroazulen-4-yl 4-hydroxy-3-methoxybenzoate

Database IDs

• PubChem SID: 164259531
• PubChem CID: 10271607

CALCULATED PROPERTIES

• Acid pKa: 8.990326
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3964176
• LogD (pH = 7.4): 4.385628
• Log P: 4.396557
• Molar Refractivity: 109.0398 cm^3
• Polarizability: 42.575676 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds