(1S,4S,6R,7R,9S,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl 4-hydroxybenzoate

• ChemBase ID: 305255
• Molecular Formular: C16H18O7
• Molecular Mass: 322.30992
• Monoisotopic Mass: 322.10525292
• SMILES: [C@H]12[C@@H]3[C@H](O[C@@H](C1)O)OC[C@@]3(C[C@H]2OC(=O)c1ccc(cc1)O)O
• Canonical SMILES: O[C@H]1O[C@@H]2OC[C@]3([C@@H]2[C@@H](C1)[C@H](OC(=O)c1ccc(cc1)O)C3)O
• InChI: InChI=1S/C16H18O7/c17-9-3-1-8(2-4-9)14(19)22-11-6-16(20)7-21-15-13(16)10(11)5-12(18)23-15/h1-4,10-13,15,17-18,20H,5-7H2/t10-,11+,12-,13+,15-,16+/m0/s1
• InChIKey: ZGEFAWWFLHUTII-ZNOBHYIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,6R,7R,9S,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.0^4,^1^1]undecan-6-yl 4-hydroxybenzoate
• IUPAC Traditional name: (1S,4S,6R,7R,9S,11S)-4,9-dihydroxy-2,10-dioxatricyclo[5.3.1.0^4,^1^1]undecan-6-yl 4-hydroxybenzoate
• Synonyms: Catalpin

Database IDs

• CAS Number: 1390-72-3

CALCULATED PROPERTIES

• Acid pKa: 8.4965315
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.61572224
• LogD (pH = 7.4): 0.5829417
• Log P: 0.6161568
• Molar Refractivity: 76.5312 cm^3
• Polarizability: 30.670866 Å^3
• Polar Surface Area: 105.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder