[(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

C38H48O8 — CID 10746599

About [(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate

[(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 10746599) has the molecular formula C38H48O8 and a molecular weight of 632.79 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 10746599
• Molecular Formula: C38H48O8
• Molecular Weight: 632.79 g/mol
• Exact Mass: 632.33
• IUPAC Name: [(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
• SMILES: CC(=O)CC(C)(C)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)C(C)(C)C
• InChI: InChI=1S/C38H48O8/c1-27(39)22-38(5,6)46-35-34(45-36(40)37(2,3)4)33(43-25-30-20-14-9-15-21-30)32(42-24-29-18-12-8-13-19-29)31(44-35)26-41-23-28-16-10-7-11-17-28/h7-21,31-35H,22-26H2,1-6H3/t31-,32-,33+,34-,35+/m1/s1
• InChIKey: MAXJLJSCULHYQD-KJQSSVQNSA-N
• XLogP: 6.83
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.79
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (CID 10746599) is [(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is CC(=O)CC(C)(C)O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)C(C)(C)C.

What is the InChIKey of [(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?

The InChIKey is MAXJLJSCULHYQD-KJQSSVQNSA-N. The full InChI is InChI=1S/C38H48O8/c1-27(39)22-38(5,6)46-35-34(45-36(40)37(2,3)4)33(43-25-30-20-14-9-15-21-30)32(42-24-29-18-12-8-13-19-29)31(44-35)26-41-23-28-16-10-7-11-17-28/h7-21,31-35H,22-26H2,1-6H3/t31-,32-,33+,34-,35+/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?

[(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 632.79 g/mol, XLogP of 6.83, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-2-(2-methyl-4-oxopentan-2-yl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10746599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).