[(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate

C41H50NO12P — CID 11479794

About [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate

[(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate (PubChem CID 11479794) has the molecular formula C41H50NO12P and a molecular weight of 779.82 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate
• PubChem CID: 11479794
• Molecular Formula: C41H50NO12P
• Molecular Weight: 779.82 g/mol
• Exact Mass: 779.31
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate
• SMILES: CCCCOP(=O)(OCCCC)O[C@@H]1O[C@H](COC(=O)CCC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C41H50NO12P/c1-4-6-24-51-55(47,52-25-7-5-2)54-41-36(42-39(45)32-20-14-15-21-33(32)40(42)46)38(50-27-31-18-12-9-13-19-31)37(49-26-30-16-10-8-11-17-30)34(53-41)28-48-35(44)23-22-29(3)43/h8-21,34,36-38,41H,4-7,22-28H2,1-3H3/t34-,36-,37-,38-,41+/m1/s1
• InChIKey: UDLYLJNMVCZTAU-VLCOZADESA-N
• XLogP: 7.22
• TPSA: 153.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.82
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate (CID 11479794) is [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate is CCCCOP(=O)(OCCCC)O[C@@H]1O[C@H](COC(=O)CCC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate?

The InChIKey is UDLYLJNMVCZTAU-VLCOZADESA-N. The full InChI is InChI=1S/C41H50NO12P/c1-4-6-24-51-55(47,52-25-7-5-2)54-41-36(42-39(45)32-20-14-15-21-33(32)40(42)46)38(50-27-31-18-12-9-13-19-31)37(49-26-30-16-10-8-11-17-30)34(53-41)28-48-35(44)23-22-29(3)43/h8-21,34,36-38,41H,4-7,22-28H2,1-3H3/t34-,36-,37-,38-,41+/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate?

[(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate has a molecular weight of 779.82 g/mol, XLogP of 7.22, 22 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-5-(1,3-dioxoisoindol-2-yl)-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 11479794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).