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

C41H54NO12P — CID 101220435

IUPAC[(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-oxopentanoate
SMILESCCCCOP(=O)(OCCCC)O[C@@H]1O[C@H](COC(=O)CCC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C41H54NO12P/c1-4-6-25-51-55(46,52-26-7-5-2)54-40-37(42-41(45)50-29-34-21-15-10-16-22-34)39(49-28-33-19-13-9-14-20-33)38(48-27-32-17-11-8-12-18-32)35(53-40)30-47-36(44)24-23-31(3)43/h8-22,35,37-40H,4-7,23-30H2,1-3H3,(H,42,45)/t35-,37-,38-,39-,40+/m1/s1
InChIKeyOVYKYLQYNPMLRD-WQTWDYGGSA-N
MW783.85 g/mol
LogP7.85
Rot. Bonds24

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

[(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-oxopentanoate (PubChem CID 101220435) has the molecular formula C41H54NO12P and a molecular weight of 783.85 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-oxopentanoate
PubChem CID101220435
Molecular FormulaC41H54NO12P
Molecular Weight783.85 g/mol
Exact Mass783.34
IUPAC Name[(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-oxopentanoate
SMILESCCCCOP(=O)(OCCCC)O[C@@H]1O[C@H](COC(=O)CCC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C41H54NO12P/c1-4-6-25-51-55(46,52-26-7-5-2)54-40-37(42-41(45)50-29-34-21-15-10-16-22-34)39(49-28-33-19-13-9-14-20-33)38(48-27-32-17-11-8-12-18-32)35(53-40)30-47-36(44)24-23-31(3)43/h8-22,35,37-40H,4-7,23-30H2,1-3H3,(H,42,45)/t35-,37-,38-,39-,40+/m1/s1
InChIKeyOVYKYLQYNPMLRD-WQTWDYGGSA-N
XLogP7.85
TPSA154.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.85
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-oxopentanoate with MolForge

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Related Compounds

[(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
[2-dibutoxyphosphoryloxy-3-(2,2-dimethylpropanoyloxy)-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] 4-oxopentanoate
CID 85404407
[(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 10886959
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] diethyl phosphate
CID 102400274
dibutyl [(2R,3R,4R,5R,6R)-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-6-(phenylmethoxymethyl)-3-[(2,2,2-trichloroacetyl)amino]oxan-2-yl] phosphate
CID 56642502
[(3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 101159155
[(2S,4S,5S)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 58779858
[(2S,3R,4S,5S,6R)-2-dibutoxyphosphoryloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 2,2-dimethylpropanoate
CID 11456866
[2-dibutoxyphosphoryloxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 9H-fluoren-9-ylmethyl carbonate
CID 135078190
[(2R,3S,4S,5R,6R)-5-acetamido-3-(4-oxopentanoyloxy)-2-(4-oxopentanoyloxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 132520644
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-oxopentanoate?
The IUPAC name of [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-oxopentanoate (CID 101220435) is [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-oxopentanoate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-oxopentanoate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)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]1NC(=O)OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-oxopentanoate?
The InChIKey is OVYKYLQYNPMLRD-WQTWDYGGSA-N. The full InChI is InChI=1S/C41H54NO12P/c1-4-6-25-51-55(46,52-26-7-5-2)54-40-37(42-41(45)50-29-34-21-15-10-16-22-34)39(49-28-33-19-13-9-14-20-33)38(48-27-32-17-11-8-12-18-32)35(53-40)30-47-36(44)24-23-31(3)43/h8-22,35,37-40H,4-7,23-30H2,1-3H3,(H,42,45)/t35-,37-,38-,39-,40+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-oxopentanoate?
[(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-oxopentanoate has a molecular weight of 783.85 g/mol, XLogP of 7.85, 24 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-6-dibutoxyphosphoryloxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl 4-oxopentanoate is sourced from PubChem (CID 101220435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).