[(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate

C40H39NO11 — CID 143676106

About [(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate

[(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 143676106) has the molecular formula C40H39NO11 and a molecular weight of 709.75 g/mol. Its IUPAC name is [(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 143676106
• Molecular Formula: C40H39NO11
• Molecular Weight: 709.75 g/mol
• Exact Mass: 709.25
• IUPAC Name: [(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@@H](c2ccc(-c3ccc(/C=N/c4ccc(O)cc4)c(OCc4ccccc4)c3)cc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C40H39NO11/c1-24(42)47-23-36-38(49-25(2)43)40(51-27(4)45)39(50-26(3)44)37(52-36)30-12-10-29(11-13-30)31-14-15-32(21-41-33-16-18-34(46)19-17-33)35(20-31)48-22-28-8-6-5-7-9-28/h5-21,36-40,46H,22-23H2,1-4H3/b41-21+/t36?,37-,38+,39?,40?/m0/s1
• InChIKey: AIOZCJCBWCNUJZ-OBMYDDONSA-N
• XLogP: 6.19
• TPSA: 156.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.75
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate (CID 143676106) is [(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](c2ccc(-c3ccc(/C=N/c4ccc(O)cc4)c(OCc4ccccc4)c3)cc2)C(OC(C)=O)C(OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate?

The InChIKey is AIOZCJCBWCNUJZ-OBMYDDONSA-N. The full InChI is InChI=1S/C40H39NO11/c1-24(42)47-23-36-38(49-25(2)43)40(51-27(4)45)39(50-26(3)44)37(52-36)30-12-10-29(11-13-30)31-14-15-32(21-41-33-16-18-34(46)19-17-33)35(20-31)48-22-28-8-6-5-7-9-28/h5-21,36-40,46H,22-23H2,1-4H3/b41-21+/t36?,37-,38+,39?,40?/m0/s1.

What are the key properties of [(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate?

[(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 709.75 g/mol, XLogP of 6.19, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-3,4,5-triacetyloxy-6-[4-[4-[(4-hydroxyphenyl)iminomethyl]-3-phenylmethoxyphenyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 143676106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).