[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate

C64H62O14 — CID 86613970

About [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 86613970) has the molecular formula C64H62O14 and a molecular weight of 1055.19 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 86613970
• Molecular Formula: C64H62O14
• Molecular Weight: 1055.19 g/mol
• Exact Mass: 1054.41
• IUPAC Name: [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: C=CCO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C64H62O14/c1-2-38-69-57-55(76-61(66)50-34-20-8-21-35-50)53(44-72-60(65)49-32-18-7-19-33-49)75-64(59(57)77-62(67)51-36-22-9-23-37-51)78-58-56(71-41-47-28-14-5-15-29-47)54(70-40-46-26-12-4-13-27-46)52(43-68-39-45-24-10-3-11-25-45)74-63(58)73-42-48-30-16-6-17-31-48/h2-37,52-59,63-64H,1,38-44H2/t52-,53-,54-,55-,56+,57+,58+,59+,63+,64-/m1/s1
• InChIKey: LPQCXSMTLYNXPA-SNADOFSQSA-N
• XLogP: 10.31
• TPSA: 152.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.19
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate (CID 86613970) is [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate is C=CCO[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](O[C@@H]2[C@@H](OCc3ccccc3)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O[C@H](COC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is LPQCXSMTLYNXPA-SNADOFSQSA-N. The full InChI is InChI=1S/C64H62O14/c1-2-38-69-57-55(76-61(66)50-34-20-8-21-35-50)53(44-72-60(65)49-32-18-7-19-33-49)75-64(59(57)77-62(67)51-36-22-9-23-37-51)78-58-56(71-41-47-28-14-5-15-29-47)54(70-40-46-26-12-4-13-27-46)52(43-68-39-45-24-10-3-11-25-45)74-63(58)73-42-48-30-16-6-17-31-48/h2-37,52-59,63-64H,1,38-44H2/t52-,53-,54-,55-,56+,57+,58+,59+,63+,64-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 1055.19 g/mol, XLogP of 10.31, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-4-prop-2-enoxy-6-[(2S,3S,4S,5R,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 86613970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).