[(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate

C37H49O10P — CID 10886959

About [(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate

[(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate (PubChem CID 10886959) has the molecular formula C37H49O10P and a molecular weight of 684.76 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
• PubChem CID: 10886959
• Molecular Formula: C37H49O10P
• Molecular Weight: 684.76 g/mol
• Exact Mass: 684.31
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
• SMILES: CCCCOP(=O)(OCCCC)O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O
• InChI: InChI=1S/C37H49O10P/c1-4-6-23-43-48(39,44-24-7-5-2)47-37-36(45-29(3)38)35(42-27-32-21-15-10-16-22-32)34(41-26-31-19-13-9-14-20-31)33(46-37)28-40-25-30-17-11-8-12-18-30/h8-22,33-37H,4-7,23-28H2,1-3H3/t33-,34+,35+,36-,37+/m1/s1
• InChIKey: OEEWGCNSDJHSRW-AESTUDHESA-N
• XLogP: 7.79
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.76
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate (CID 10886959) is [(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate.

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

The canonical SMILES for [(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate is CCCCOP(=O)(OCCCC)O[C@@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(C)=O.

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

The InChIKey is OEEWGCNSDJHSRW-AESTUDHESA-N. The full InChI is InChI=1S/C37H49O10P/c1-4-6-23-43-48(39,44-24-7-5-2)47-37-36(45-29(3)38)35(42-27-32-21-15-10-16-22-32)34(41-26-31-19-13-9-14-20-31)33(46-37)28-40-25-30-17-11-8-12-18-30/h8-22,33-37H,4-7,23-28H2,1-3H3/t33-,34+,35+,36-,37+/m1/s1.

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

[(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate has a molecular weight of 684.76 g/mol, XLogP of 7.79, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 10886959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).