[(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C35H44O7 — CID 101468827

About [(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 101468827) has the molecular formula C35H44O7 and a molecular weight of 576.73 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
• PubChem CID: 101468827
• Molecular Formula: C35H44O7
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.31
• IUPAC Name: [(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
• SMILES: CCCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@H](O)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C35H44O7/c1-2-3-4-5-6-16-23-39-35-33(42-34(37)29-21-14-9-15-22-29)32(40-25-28-19-12-8-13-20-28)31(36)30(41-35)26-38-24-27-17-10-7-11-18-27/h7-15,17-22,30-33,35-36H,2-6,16,23-26H2,1H3/t30-,31+,32+,33-,35-/m1/s1
• InChIKey: GCKYELPIUHRQHX-ATFNGGABSA-N
• XLogP: 6.48
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 101468827) is [(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is CCCCCCCCO[C@@H]1O[C@H](COCc2ccccc2)[C@H](O)[C@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

The InChIKey is GCKYELPIUHRQHX-ATFNGGABSA-N. The full InChI is InChI=1S/C35H44O7/c1-2-3-4-5-6-16-23-39-35-33(42-34(37)29-21-14-9-15-22-29)32(40-25-28-19-12-8-13-20-28)31(36)30(41-35)26-38-24-27-17-10-7-11-18-27/h7-15,17-22,30-33,35-36H,2-6,16,23-26H2,1H3/t30-,31+,32+,33-,35-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?

[(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 576.73 g/mol, XLogP of 6.48, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-5-hydroxy-2-octoxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 101468827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).