(1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-octahydro-1H-inden-4-yl acetate

• ChemBase ID: 126218
• Molecular Formular: C17H26O5
• Molecular Mass: 310.38534
• Monoisotopic Mass: 310.17802393
• SMILES: O=C[C@]1(CC([C@@H]2[C@@H](OC(=O)C)C[C@H]([C@H](C=O)[C@]12O)C)(C)C)C
• Canonical SMILES: O=C[C@H]1[C@H](C)C[C@@H]([C@@H]2[C@@]1(O)[C@@](C)(C=O)CC2(C)C)OC(=O)C
• InChI: InChI=1S/C17H26O5/c1-10-6-13(22-11(2)20)14-15(3,4)8-16(5,9-19)17(14,21)12(10)7-18/h7,9-10,12-14,21H,6,8H2,1-5H3/t10-,12+,13+,14+,16-,17-/m1/s1
• InChIKey: SJFIYVCSGNWVPJ-GKKOWQTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3aR,4S,6R,7S,7aS)-1,7-diformyl-7a-hydroxy-1,3,3,6-tetramethyl-octahydro-1H-inden-4-yl acetate
• IUPAC Traditional name: botrydial
• Synonyms: Botrydial

Database IDs

• CAS Number: 54986-75-3
• PubChem SID: 162220558
• PubChem CID: 185781
• CHEMBL: 476877
• Chemspider ID: 161498
• Wikipedia Title: Botrydial

CALCULATED PROPERTIES

• Acid pKa: 12.962289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9511741
• LogD (pH = 7.4): 0.95117295
• Log P: 0.95117414
• Molar Refractivity: 80.2236 cm^3
• Polarizability: 32.15975 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 397.4°C
• Density: 1.15 g/mL