1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate

C78H80O14 — CID 87366191

About 1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate

1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate (PubChem CID 87366191) has the molecular formula C78H80O14 and a molecular weight of 1241.48 g/mol. Its IUPAC name is 1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate.

Molecular Properties

• Compound Name: 1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate
• PubChem CID: 87366191
• Molecular Formula: C78H80O14
• Molecular Weight: 1241.48 g/mol
• Exact Mass: 1240.55
• IUPAC Name: 1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate
• SMILES: O=C(OC(CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C78H80O14/c79-76(66-44-26-9-27-45-66)90-67(54-88-77-74(86-52-64-40-22-7-23-41-64)72(84-50-62-36-18-5-19-37-62)70(82-48-60-32-14-3-15-33-60)68(91-77)56-80-46-58-28-10-1-11-29-58)55-89-78-75(87-53-65-42-24-8-25-43-65)73(85-51-63-38-20-6-21-39-63)71(83-49-61-34-16-4-17-35-61)69(92-78)57-81-47-59-30-12-2-13-31-59/h1-45,67-75,77-78H,46-57H2/t68-,69-,70-,71-,72+,73+,74+,75+,77-,78-/m1/s1
• InChIKey: CCQKIPKKSOVBGL-LNEDTIKRSA-N
• XLogP: 13.64
• TPSA: 137.06 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 34
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1241.48
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate?

The IUPAC name of 1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate (CID 87366191) is 1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate.

What is the SMILES notation for 1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate?

The canonical SMILES for 1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate is O=C(OC(CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)c1ccccc1.

What is the InChIKey of 1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate?

The InChIKey is CCQKIPKKSOVBGL-LNEDTIKRSA-N. The full InChI is InChI=1S/C78H80O14/c79-76(66-44-26-9-27-45-66)90-67(54-88-77-74(86-52-64-40-22-7-23-41-64)72(84-50-62-36-18-5-19-37-62)70(82-48-60-32-14-3-15-33-60)68(91-77)56-80-46-58-28-10-1-11-29-58)55-89-78-75(87-53-65-42-24-8-25-43-65)73(85-51-63-38-20-6-21-39-63)71(83-49-61-34-16-4-17-35-61)69(92-78)57-81-47-59-30-12-2-13-31-59/h1-45,67-75,77-78H,46-57H2/t68-,69-,70-,71-,72+,73+,74+,75+,77-,78-/m1/s1.

What are the key properties of 1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate?

1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate has a molecular weight of 1241.48 g/mol, XLogP of 13.64, 34 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yl benzoate is sourced from PubChem (CID 87366191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).