3-(butan-2-yl)-2,7-dihydroxy-4-(3-hydroxyprop-2-enoyl)-2,4,5,7-tetramethyl-decahydronaphthalen-1-one

• ChemBase ID: 126137
• Molecular Formular: C21H34O5
• Molecular Mass: 366.49166
• Monoisotopic Mass: 366.24062419
• SMILES: CC1CC(C)(O)CC2C(=O)C(C)(O)C(C(C12)(C)C(=O)/C=C\O)C(C)CC
• Canonical SMILES: O/C=C\C(=O)C1(C)C2C(C)CC(CC2C(=O)C(C1C(CC)C)(C)O)(C)O
• InChI: InChI=1S/C21H34O5/c1-7-12(2)17-20(5,15(23)8-9-22)16-13(3)10-19(4,25)11-14(16)18(24)21(17,6)26/h8-9,12-14,16-17,22,25-26H,7,10-11H2,1-6H3
• InChIKey: YRYPVWAJOMXOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(butan-2-yl)-2,7-dihydroxy-4-(3-hydroxyprop-2-enoyl)-2,4,5,7-tetramethyl-decahydronaphthalen-1-one
• IUPAC Traditional name: 2,7-dihydroxy-4-(3-hydroxyprop-2-enoyl)-2,4,5,7-tetramethyl-3-(sec-butyl)-hexahydronaphthalen-1-one
• Synonyms: Betaenone C

Database IDs

• PubChem SID: 162220478
• PubChem CID: 71308160
• Chemspider ID: 10349243
• Wikipedia Title: Betaenone_C

CALCULATED PROPERTIES

• Acid pKa: 8.63818
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.3012667
• LogD (pH = 7.4): 3.277192
• Log P: 3.3015823
• Molar Refractivity: 100.9717 cm^3
• Polarizability: 39.72613 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true