[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate

C50H56O18 — CID 171124224

About [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate

[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate (PubChem CID 171124224) has the molecular formula C50H56O18 and a molecular weight of 944.98 g/mol. Its IUPAC name is [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
• PubChem CID: 171124224
• Molecular Formula: C50H56O18
• Molecular Weight: 944.98 g/mol
• Exact Mass: 944.35
• IUPAC Name: [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
• SMILES: COc1ccc(CO[C@H]2[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]([C@H](COCc3ccccc3)OCc3ccccc3)O[C@H](O)[C@H]2OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C50H56O18/c1-30(51)59-29-40-42(62-31(2)52)45(63-32(3)53)47(64-33(4)54)50(65-40)68-44-41(39(60-26-35-17-11-7-12-18-35)28-58-25-34-15-9-6-10-16-34)66-49(56)46(67-48(55)37-19-13-8-14-20-37)43(44)61-27-36-21-23-38(57-5)24-22-36/h6-24,39-47,49-50,56H,25-29H2,1-5H3/t39-,40+,41+,42+,43-,44+,45-,46-,47+,49-,50-/m0/s1
• InChIKey: YBLDFNNGWJSGKF-ZONVVDTMSA-N
• XLogP: 4.79
• TPSA: 216.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.98
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate (CID 171124224) is [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate is COc1ccc(CO[C@H]2[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H]([C@H](COCc3ccccc3)OCc3ccccc3)O[C@H](O)[C@H]2OC(=O)c2ccccc2)cc1.

What is the InChIKey of [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?

The InChIKey is YBLDFNNGWJSGKF-ZONVVDTMSA-N. The full InChI is InChI=1S/C50H56O18/c1-30(51)59-29-40-42(62-31(2)52)45(63-32(3)53)47(64-33(4)54)50(65-40)68-44-41(39(60-26-35-17-11-7-12-18-35)28-58-25-34-15-9-6-10-16-34)66-49(56)46(67-48(55)37-19-13-8-14-20-37)43(44)61-27-36-21-23-38(57-5)24-22-36/h6-24,39-47,49-50,56H,25-29H2,1-5H3/t39-,40+,41+,42+,43-,44+,45-,46-,47+,49-,50-/m0/s1.

What are the key properties of [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate?

[(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate has a molecular weight of 944.98 g/mol, XLogP of 4.79, 21 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5S,6R)-6-[(1S)-1,2-bis(phenylmethoxy)ethyl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate is sourced from PubChem (CID 171124224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).