[(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate

C26H32FO9P — CID 23241683

IUPAC[(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate
SMILESCC(C)OP(=O)(CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F)OC(C)C
InChIInChI=1S/C26H32FO9P/c1-17(2)35-37(30,36-18(3)4)16-32-26-22(27)23(34-25(29)20-13-9-6-10-14-20)21(33-26)15-31-24(28)19-11-7-5-8-12-19/h5-14,17-18,21-23,26H,15-16H2,1-4H3/t21-,22+,23-,26-/m1/s1
InChIKeyUEEINJIGMNDTER-ZGXDEKTJSA-N
MW538.51 g/mol
LogP5.15
Rot. Bonds12

About [(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate

[(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate (PubChem CID 23241683) has the molecular formula C26H32FO9P and a molecular weight of 538.51 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate
PubChem CID23241683
Molecular FormulaC26H32FO9P
Molecular Weight538.51 g/mol
Exact Mass538.18
IUPAC Name[(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate
SMILESCC(C)OP(=O)(CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F)OC(C)C
InChIInChI=1S/C26H32FO9P/c1-17(2)35-37(30,36-18(3)4)16-32-26-22(27)23(34-25(29)20-13-9-6-10-14-20)21(33-26)15-31-24(28)19-11-7-5-8-12-19/h5-14,17-18,21-23,26H,15-16H2,1-4H3/t21-,22+,23-,26-/m1/s1
InChIKeyUEEINJIGMNDTER-ZGXDEKTJSA-N
XLogP5.15
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate
CID 89005752
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(4S)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 59915156
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate
CID 101019750
acetonitrile;(3,5-dibenzoyloxy-4-fluorooxolan-2-yl)methyl benzoate
CID 91544992
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
CID 102533707
[(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
CID 70899562
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 68648134
[(2R,3R,4R,5R,6R)-4,5-dibenzoyloxy-3-fluoro-6-methoxyoxan-2-yl]methyl benzoate
CID 134934815

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate (CID 23241683) is [(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate is CC(C)OP(=O)(CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F)OC(C)C.
What is the InChIKey of [(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate?
The InChIKey is UEEINJIGMNDTER-ZGXDEKTJSA-N. The full InChI is InChI=1S/C26H32FO9P/c1-17(2)35-37(30,36-18(3)4)16-32-26-22(27)23(34-25(29)20-13-9-6-10-14-20)21(33-26)15-31-24(28)19-11-7-5-8-12-19/h5-14,17-18,21-23,26H,15-16H2,1-4H3/t21-,22+,23-,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate has a molecular weight of 538.51 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate is sourced from PubChem (CID 23241683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).