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

C40H55O10P — CID 101159155

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

[(3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (PubChem CID 101159155) has the molecular formula C40H55O10P and a molecular weight of 726.84 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
• PubChem CID: 101159155
• Molecular Formula: C40H55O10P
• Molecular Weight: 726.84 g/mol
• Exact Mass: 726.35
• IUPAC Name: [(3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
• SMILES: CCCCOP(=O)(OCCCC)OC1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)C(C)(C)C
• InChI: InChI=1S/C40H55O10P/c1-6-8-25-46-51(42,47-26-9-7-2)50-38-37(49-39(41)40(3,4)5)36(45-29-33-23-17-12-18-24-33)35(44-28-32-21-15-11-16-22-32)34(48-38)30-43-27-31-19-13-10-14-20-31/h10-24,34-38H,6-9,25-30H2,1-5H3/t34-,35+,36+,37-,38?/m1/s1
• InChIKey: HMLTWSCKAYAWBY-CTIUUEMMSA-N
• XLogP: 8.81
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.84
LogP ≤ 5	8.81
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 [(3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate?

The IUPAC name of [(3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate (CID 101159155) is [(3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate.

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

The canonical SMILES for [(3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is CCCCOP(=O)(OCCCC)OC1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)C(C)(C)C.

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

The InChIKey is HMLTWSCKAYAWBY-CTIUUEMMSA-N. The full InChI is InChI=1S/C40H55O10P/c1-6-8-25-46-51(42,47-26-9-7-2)50-38-37(49-39(41)40(3,4)5)36(45-29-33-23-17-12-18-24-33)35(44-28-32-21-15-11-16-22-32)34(48-38)30-43-27-31-19-13-10-14-20-31/h10-24,34-38H,6-9,25-30H2,1-5H3/t34-,35+,36+,37-,38?/m1/s1.

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

[(3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 726.84 g/mol, XLogP of 8.81, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101159155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).