[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate

C97H160O15 — CID 71819470

About [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate

[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate (PubChem CID 71819470) has the molecular formula C97H160O15 and a molecular weight of 1566.33 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
• PubChem CID: 71819470
• Molecular Formula: C97H160O15
• Molecular Weight: 1566.33 g/mol
• Exact Mass: 1565.18
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C97H160O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-62-72-86(98)103-79-84-91(105-76-81-66-56-53-57-67-81)93(107-78-83-70-60-55-61-71-83)90(102)96(108-84)112-97-95(111-89(101)75-65-52-48-44-40-36-32-28-24-20-16-12-8-4)94(110-88(100)74-64-51-47-43-39-35-31-27-23-19-15-11-7-3)92(106-77-82-68-58-54-59-69-82)85(109-97)80-104-87(99)73-63-50-46-42-38-34-30-26-22-18-14-10-6-2/h53-61,66-71,84-85,90-97,102H,5-52,62-65,72-80H2,1-4H3/t84-,85-,90-,91-,92-,93-,94+,95-,96-,97-/m1/s1
• InChIKey: NLOTTWYHAWNRBA-VSLBNMJSSA-N
• XLogP: 25.41
• TPSA: 180.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 73
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.33
LogP ≤ 5	25.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate (CID 71819470) is [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCC)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O)[C@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H](OC(=O)CCCCCCCCCCCCCCC)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate?

The InChIKey is NLOTTWYHAWNRBA-VSLBNMJSSA-N. The full InChI is InChI=1S/C97H160O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-62-72-86(98)103-79-84-91(105-76-81-66-56-53-57-67-81)93(107-78-83-70-60-55-61-71-83)90(102)96(108-84)112-97-95(111-89(101)75-65-52-48-44-40-36-32-28-24-20-16-12-8-4)94(110-88(100)74-64-51-47-43-39-35-31-27-23-19-15-11-7-3)92(106-77-82-68-58-54-59-69-82)85(109-97)80-104-87(99)73-63-50-46-42-38-34-30-26-22-18-14-10-6-2/h53-61,66-71,84-85,90-97,102H,5-52,62-65,72-80H2,1-4H3/t84-,85-,90-,91-,92-,93-,94+,95-,96-,97-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate?

[(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate has a molecular weight of 1566.33 g/mol, XLogP of 25.41, 73 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-6-[(2R,3R,4S,5R,6R)-3,4-di(hexadecanoyloxy)-6-(hexadecanoyloxymethyl)-5-phenylmethoxyoxan-2-yl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate is sourced from PubChem (CID 71819470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).