[(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate

C47H63ClO11Si — CID 139257708

About [(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate

[(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate (PubChem CID 139257708) has the molecular formula C47H63ClO11Si and a molecular weight of 867.55 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate
• PubChem CID: 139257708
• Molecular Formula: C47H63ClO11Si
• Molecular Weight: 867.55 g/mol
• Exact Mass: 866.38
• IUPAC Name: [(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate
• SMILES: CC(C)(Cl)C(=O)O[C@H]1[C@H](O[C@@]23C[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](OC2(C)O)[C@]43CO)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C47H63ClO11Si/c1-43(2,3)60(7,8)59-35-24-37-46(30-49)34(35)25-47(46,45(6,51)57-37)58-41-40(56-42(50)44(4,5)48)39(54-28-33-22-16-11-17-23-33)38(53-27-32-20-14-10-15-21-32)36(55-41)29-52-26-31-18-12-9-13-19-31/h9-23,34-41,49,51H,24-30H2,1-8H3/t34-,35+,36+,37+,38+,39-,40+,41-,45?,46-,47-/m0/s1
• InChIKey: OBFFNMTVANVJKG-SAOMZTRASA-N
• XLogP: 7.68
• TPSA: 131.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.55
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate (CID 139257708) is [(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate is CC(C)(Cl)C(=O)O[C@H]1[C@H](O[C@@]23C[C@H]4[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](OC2(C)O)[C@]43CO)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate?

The InChIKey is OBFFNMTVANVJKG-SAOMZTRASA-N. The full InChI is InChI=1S/C47H63ClO11Si/c1-43(2,3)60(7,8)59-35-24-37-46(30-49)34(35)25-47(46,45(6,51)57-37)58-41-40(56-42(50)44(4,5)48)39(54-28-33-22-16-11-17-23-33)38(53-27-32-20-14-10-15-21-32)36(55-41)29-52-26-31-18-12-9-13-19-31/h9-23,34-41,49,51H,24-30H2,1-8H3/t34-,35+,36+,37+,38+,39-,40+,41-,45?,46-,47-/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate?

[(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate has a molecular weight of 867.55 g/mol, XLogP of 7.68, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-2-[[(1R,3R,6R,8R,9R)-8-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-9-(hydroxymethyl)-4-methyl-5-oxatricyclo[4.2.1.03,9]nonan-3-yl]oxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2-chloro-2-methylpropanoate is sourced from PubChem (CID 139257708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).