[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate

C34H53O10PSi — CID 69336760

About [(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate

[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 69336760) has the molecular formula C34H53O10PSi and a molecular weight of 680.85 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 69336760
• Molecular Formula: C34H53O10PSi
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.31
• IUPAC Name: [(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)[Si](OC[C@H]1O[C@@H](OP(=O)(O)O)[C@H](OC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)(C(C)C)C(C)C
• InChI: InChI=1S/C34H53O10PSi/c1-23(2)46(24(3)4,25(5)6)41-22-28-29(39-20-26-16-12-10-13-17-26)30(40-21-27-18-14-11-15-19-27)31(43-33(35)34(7,8)9)32(42-28)44-45(36,37)38/h10-19,23-25,28-32H,20-22H2,1-9H3,(H2,36,37,38)/t28-,29-,30+,31-,32+/m1/s1
• InChIKey: MSFQAITXDOHRSH-VJLURNNQSA-N
• XLogP: 7.14
• TPSA: 129.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate (CID 69336760) is [(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate is CC(C)[Si](OC[C@H]1O[C@@H](OP(=O)(O)O)[C@H](OC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)(C(C)C)C(C)C.

What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate?

The InChIKey is MSFQAITXDOHRSH-VJLURNNQSA-N. The full InChI is InChI=1S/C34H53O10PSi/c1-23(2)46(24(3)4,25(5)6)41-22-28-29(39-20-26-16-12-10-13-17-26)30(40-21-27-18-14-11-15-19-27)31(43-33(35)34(7,8)9)32(42-28)44-45(36,37)38/h10-19,23-25,28-32H,20-22H2,1-9H3,(H2,36,37,38)/t28-,29-,30+,31-,32+/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate?

[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 680.85 g/mol, XLogP of 7.14, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-2-phosphonooxy-6-[tri(propan-2-yl)silyloxymethyl]oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 69336760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).