[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate

C59H48O17P2 — CID 154592526

IUPAC[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate
SMILESO=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H]([C@@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)OC(=O)c2ccccc2)O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C59H48O17P2/c60-55(42-25-9-1-10-26-42)67-50(41-66-77(64,72-46-33-17-5-18-34-46)73-47-35-19-6-20-36-47)51-52(68-56(61)43-27-11-2-12-28-43)53(69-57(62)44-29-13-3-14-30-44)54(70-58(63)45-31-15-4-16-32-45)59(71-51)76-78(65,74-48-37-21-7-22-38-48)75-49-39-23-8-24-40-49/h1-40,50-54,59H,41H2/t50-,51-,52-,53+,54+,59-/m1/s1
InChIKeyPUFYNBTVRQJYQL-TYQBPUOWSA-N
MW1090.96 g/mol
LogP12.18
Rot. Bonds22

About [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate

[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate (PubChem CID 154592526) has the molecular formula C59H48O17P2 and a molecular weight of 1090.96 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate
PubChem CID154592526
Molecular FormulaC59H48O17P2
Molecular Weight1090.96 g/mol
Exact Mass1090.24
IUPAC Name[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate
SMILESO=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H]([C@@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)OC(=O)c2ccccc2)O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C59H48O17P2/c60-55(42-25-9-1-10-26-42)67-50(41-66-77(64,72-46-33-17-5-18-34-46)73-47-35-19-6-20-36-47)51-52(68-56(61)43-27-11-2-12-28-43)53(69-57(62)44-29-13-3-14-30-44)54(70-58(63)45-31-15-4-16-32-45)59(71-51)76-78(65,74-48-37-21-7-22-38-48)75-49-39-23-8-24-40-49/h1-40,50-54,59H,41H2/t50-,51-,52-,53+,54+,59-/m1/s1
InChIKeyPUFYNBTVRQJYQL-TYQBPUOWSA-N
XLogP12.18
TPSA203.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.96
LogP ≤ 512.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate with MolForge

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Related Compounds

[(2R)-2-benzoyloxy-2-[(2S,3S,4R,5R)-3,4-dibenzoyloxy-5-phosphonooxyoxolan-2-yl]ethyl] benzoate
CID 10055296
[(2S,3R,5S)-3,5-diacetyloxy-2-diphenoxyphosphoryloxy-6-[(1S)-1-fluoro-2-methoxyethyl]oxan-4-yl] acetate
CID 164809873
[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate
CID 70023241
[3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate
CID 163141966
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-diphenoxyphosphoryloxy-2-methyloxan-3-yl] acetate
CID 14778336
[(2S)-2-benzoyloxy-2-[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-(2,2,2-trichloroethanimidoyl)oxyoxolan-2-yl]ethyl] benzoate
CID 101236756
[(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 90941981
[(2R)-2-benzoyloxy-2-[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-cyanooxolan-2-yl]ethyl] benzoate
CID 11342458
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate
CID 170416016
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 15720037
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate
CID 170356830
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-phosphonooxyoxan-2-yl]methyl benzoate
CID 101441942

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate (CID 154592526) is [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate is O=C(O[C@H]1[C@H](OC(=O)c2ccccc2)[C@@H]([C@@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)OC(=O)c2ccccc2)O[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate?
The InChIKey is PUFYNBTVRQJYQL-TYQBPUOWSA-N. The full InChI is InChI=1S/C59H48O17P2/c60-55(42-25-9-1-10-26-42)67-50(41-66-77(64,72-46-33-17-5-18-34-46)73-47-35-19-6-20-36-47)51-52(68-56(61)43-27-11-2-12-28-43)53(69-57(62)44-29-13-3-14-30-44)54(70-58(63)45-31-15-4-16-32-45)59(71-51)76-78(65,74-48-37-21-7-22-38-48)75-49-39-23-8-24-40-49/h1-40,50-54,59H,41H2/t50-,51-,52-,53+,54+,59-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate?
[(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate has a molecular weight of 1090.96 g/mol, XLogP of 12.18, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-3,5-dibenzoyloxy-2-[(1R)-1-benzoyloxy-2-diphenoxyphosphoryloxyethyl]-6-diphenoxyphosphoryloxyoxan-4-yl] benzoate is sourced from PubChem (CID 154592526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).