[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate

C50H62O13 — CID 101054269

About [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 101054269) has the molecular formula C50H62O13 and a molecular weight of 871.03 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 101054269
• Molecular Formula: C50H62O13
• Molecular Weight: 871.03 g/mol
• Exact Mass: 870.42
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)C(C)(C)C)O[C@H]1O
• InChI: InChI=1S/C50H62O13/c1-49(2,3)47(53)62-43-41(57-30-35-23-15-9-16-24-35)40(56-29-34-21-13-8-14-22-34)38(60-45(43)52)32-59-46-44(63-48(54)50(4,5)6)42(58-31-36-25-17-10-18-26-36)39(37(27-51)61-46)55-28-33-19-11-7-12-20-33/h7-26,37-46,51-52H,27-32H2,1-6H3/t37-,38-,39-,40-,41+,42+,43-,44-,45-,46-/m1/s1
• InChIKey: SMKGXUKWZVYDJU-BEDJMWONSA-N
• XLogP: 6.69
• TPSA: 157.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.03
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate (CID 101054269) is [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OC(=O)C(C)(C)C)O[C@H]1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate?

The InChIKey is SMKGXUKWZVYDJU-BEDJMWONSA-N. The full InChI is InChI=1S/C50H62O13/c1-49(2,3)47(53)62-43-41(57-30-35-23-15-9-16-24-35)40(56-29-34-21-13-8-14-22-34)38(60-45(43)52)32-59-46-44(63-48(54)50(4,5)6)42(58-31-36-25-17-10-18-26-36)39(37(27-51)61-46)55-28-33-19-11-7-12-20-33/h7-26,37-46,51-52H,27-32H2,1-6H3/t37-,38-,39-,40-,41+,42+,43-,44-,45-,46-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate?

[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 871.03 g/mol, XLogP of 6.69, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxymethyl]-2-hydroxy-4,5-bis(phenylmethoxy)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101054269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).