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

• ChemBase ID: 192535
• Molecular Formular: C22H30O4
• Molecular Mass: 358.4712
• Monoisotopic Mass: 358.21440944
• SMILES: [C@@H]12[C@@](CC[C@@]2(CC=C(CC1OC(=O)c1ccc(cc1)O)C)C)(C(C)C)O
• Canonical SMILES: CC1=CC[C@@]2([C@@H](C(C1)OC(=O)c1ccc(cc1)O)[C@](CC2)(O)C(C)C)C
• InChI: InChI=1S/C22H30O4/c1-14(2)22(25)12-11-21(4)10-9-15(3)13-18(19(21)22)26-20(24)16-5-7-17(23)8-6-16/h5-9,14,18-19,23,25H,10-13H2,1-4H3/t18?,19-,21+,22-/m1/s1
• InChIKey: CYSHNJQMYORNJI-LMSKBGPXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248445
• PubChem CID: 16397864

CALCULATED PROPERTIES

• Acid pKa: 8.496323
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5537934
• LogD (pH = 7.4): 4.520998
• Log P: 4.5542283
• Molar Refractivity: 102.5766 cm^3
• Polarizability: 40.05223 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Racemic
• Classification: Genuine Natural Compounds