[(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate

C33H46O8 — CID 10995393

About [(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate

[(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate (PubChem CID 10995393) has the molecular formula C33H46O8 and a molecular weight of 570.72 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate
• PubChem CID: 10995393
• Molecular Formula: C33H46O8
• Molecular Weight: 570.72 g/mol
• Exact Mass: 570.32
• IUPAC Name: [(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate
• SMILES: CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OC(=O)C[C@H](C)C(C)C)[C@@H]1OC(=O)C(C)(C)C
• InChI: InChI=1S/C33H46O8/c1-22(2)23(3)18-27(34)40-29-28(38-20-25-16-12-9-13-17-25)26(21-37-19-24-14-10-8-11-15-24)39-31(36-7)30(29)41-32(35)33(4,5)6/h8-17,22-23,26,28-31H,18-21H2,1-7H3/t23-,26+,28+,29-,30-,31-/m0/s1
• InChIKey: XJABYVVAWUAEFQ-SZEBMGTJSA-N
• XLogP: 5.71
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.72
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate?

The IUPAC name of [(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate (CID 10995393) is [(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate.

What is the SMILES notation for [(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate?

The canonical SMILES for [(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OC(=O)C[C@H](C)C(C)C)[C@@H]1OC(=O)C(C)(C)C.

What is the InChIKey of [(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate?

The InChIKey is XJABYVVAWUAEFQ-SZEBMGTJSA-N. The full InChI is InChI=1S/C33H46O8/c1-22(2)23(3)18-27(34)40-29-28(38-20-25-16-12-9-13-17-25)26(21-37-19-24-14-10-8-11-15-24)39-31(36-7)30(29)41-32(35)33(4,5)6/h8-17,22-23,26,28-31H,18-21H2,1-7H3/t23-,26+,28+,29-,30-,31-/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate?

[(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate has a molecular weight of 570.72 g/mol, XLogP of 5.71, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6R)-3-(2,2-dimethylpropanoyloxy)-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] (3S)-3,4-dimethylpentanoate is sourced from PubChem (CID 10995393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).