[(3R,6R)-3,4,5-tris(acetyloxy)-6-{4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy}oxan-2-yl]methyl acetate

• ChemBase ID: 191434
• Molecular Formular: C31H34O14
• Molecular Mass: 630.59326
• Monoisotopic Mass: 630.19485577
• SMILES: C1(C([C@@H](C(O[C@@H]1Oc1cc(c(C(=O)Cc2cc3c(OCCCO3)cc2)cc1)O)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1O[C@H](Oc2ccc(c(c2)O)C(=O)Cc2ccc3c(c2)OCCCO3)C(C([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C31H34O14/c1-16(32)40-15-27-28(41-17(2)33)29(42-18(3)34)30(43-19(4)35)31(45-27)44-21-7-8-22(24(37)14-21)23(36)12-20-6-9-25-26(13-20)39-11-5-10-38-25/h6-9,13-14,27-31,37H,5,10-12,15H2,1-4H3/t27?,28-,29?,30?,31+/m1/s1
• InChIKey: OPQDOPWWBGEPER-QNOPWYGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,6R)-3,4,5-tris(acetyloxy)-6-{4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(3R,6R)-3,4,5-tris(acetyloxy)-6-{4-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetyl]-3-hydroxyphenoxy}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164247344
• PubChem CID: 16397661

CALCULATED PROPERTIES

• Acid pKa: 9.971516
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 2.4776137
• LogD (pH = 7.4): 2.476474
• Log P: 2.4776282
• Molar Refractivity: 149.7177 cm^3
• Polarizability: 60.167465 Å^3
• Polar Surface Area: 179.42 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds