[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate

C29H40O7Si — CID 14541676

About [(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate

[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate (PubChem CID 14541676) has the molecular formula C29H40O7Si and a molecular weight of 528.72 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate
• PubChem CID: 14541676
• Molecular Formula: C29H40O7Si
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.25
• IUPAC Name: [(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate
• SMILES: C=CCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCOCC[Si](C)(C)C)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C29H40O7Si/c1-6-17-32-29-27(36-28(30)24-15-11-8-12-16-24)26(34-21-31-18-19-37(3,4)5)25(22(2)35-29)33-20-23-13-9-7-10-14-23/h6-16,22,25-27,29H,1,17-21H2,2-5H3/t22-,25-,26+,27+,29+/m0/s1
• InChIKey: GRUZFEOJZNHTPR-VWKFQRONSA-N
• XLogP: 5.44
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate (CID 14541676) is [(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate is C=CCO[C@@H]1O[C@@H](C)[C@H](OCc2ccccc2)[C@@H](OCOCC[Si](C)(C)C)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate?

The InChIKey is GRUZFEOJZNHTPR-VWKFQRONSA-N. The full InChI is InChI=1S/C29H40O7Si/c1-6-17-32-29-27(36-28(30)24-15-11-8-12-16-24)26(34-21-31-18-19-37(3,4)5)25(22(2)35-29)33-20-23-13-9-7-10-14-23/h6-16,22,25-27,29H,1,17-21H2,2-5H3/t22-,25-,26+,27+,29+/m0/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate?

[(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate has a molecular weight of 528.72 g/mol, XLogP of 5.44, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-6-methyl-5-phenylmethoxy-2-prop-2-enoxy-4-(2-trimethylsilylethoxymethoxy)oxan-3-yl] benzoate is sourced from PubChem (CID 14541676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).