[(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate

C22H25O7P — CID 90894961

IUPAC[(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate
SMILESCC[C@@H]1O[C@@](O)(COCP)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H25O7P/c1-2-17-18(27-20(23)15-9-5-3-6-10-15)19(22(25,29-17)13-26-14-30)28-21(24)16-11-7-4-8-12-16/h3-12,17-19,25H,2,13-14,30H2,1H3/t17-,18-,19?,22-/m0/s1
InChIKeyQFUSWSJBSDDCIN-LNTMXCLISA-N
MW432.41 g/mol
LogP2.78
Rot. Bonds8

About [(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate

[(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate (PubChem CID 90894961) has the molecular formula C22H25O7P and a molecular weight of 432.41 g/mol. Its IUPAC name is [(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate
PubChem CID90894961
Molecular FormulaC22H25O7P
Molecular Weight432.41 g/mol
Exact Mass432.13
IUPAC Name[(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate
SMILESCC[C@@H]1O[C@@](O)(COCP)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C22H25O7P/c1-2-17-18(27-20(23)15-9-5-3-6-10-15)19(22(25,29-17)13-26-14-30)28-21(24)16-11-7-4-8-12-16/h3-12,17-19,25H,2,13-14,30H2,1H3/t17-,18-,19?,22-/m0/s1
InChIKeyQFUSWSJBSDDCIN-LNTMXCLISA-N
XLogP2.78
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(2S,3S,4S,5R)-5-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-(pyridine-3-carbonyloxymethyl)oxolan-2-yl]methyl pyridine-3-carboxylate
CID 124921581
[(2S,4S)-7-benzoyloxy-2-ethyl-1,4-dimethyl-3-oxabicyclo[4.1.0]heptan-5-yl] benzoate
CID 163635230
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2R,3R,4S,5R)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 170213383
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2S,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 58741926
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
[(3S,4R,5R,6S)-3,4,5-tribenzoyloxy-6-(iodomethyl)-2-methoxyoxan-2-yl]methyl benzoate
CID 18632083
[(2R,3R,5S)-5-bromo-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 89374199
[(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate
CID 160965809

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate (CID 90894961) is [(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate is CC[C@@H]1O[C@@](O)(COCP)C(OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate?
The InChIKey is QFUSWSJBSDDCIN-LNTMXCLISA-N. The full InChI is InChI=1S/C22H25O7P/c1-2-17-18(27-20(23)15-9-5-3-6-10-15)19(22(25,29-17)13-26-14-30)28-21(24)16-11-7-4-8-12-16/h3-12,17-19,25H,2,13-14,30H2,1H3/t17-,18-,19?,22-/m0/s1.
What are the key properties of [(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate?
[(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate has a molecular weight of 432.41 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 90894961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).