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

C20H28FO9P — CID 89005752

IUPAC[(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate
SMILESCC(=O)OC1O[C@H](OCP(=O)(OC(C)C)OC(C)C)[C@@H](F)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H28FO9P/c1-12(2)29-31(24,30-13(3)4)11-25-19-16(21)17(20(28-19)26-14(5)22)27-18(23)15-9-7-6-8-10-15/h6-10,12-13,16-17,19-20H,11H2,1-5H3/t16-,17+,19-,20?/m0/s1
InChIKeyJWQCDQJGPBJNPF-ZCQXEVHSSA-N
MW462.41 g/mol
LogP3.81
Rot. Bonds10

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

[(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate (PubChem CID 89005752) has the molecular formula C20H28FO9P and a molecular weight of 462.41 g/mol. Its IUPAC name is [(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate
PubChem CID89005752
Molecular FormulaC20H28FO9P
Molecular Weight462.41 g/mol
Exact Mass462.15
IUPAC Name[(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate
SMILESCC(=O)OC1O[C@H](OCP(=O)(OC(C)C)OC(C)C)[C@@H](F)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C20H28FO9P/c1-12(2)29-31(24,30-13(3)4)11-25-19-16(21)17(20(28-19)26-14(5)22)27-18(23)15-9-7-6-8-10-15/h6-10,12-13,16-17,19-20H,11H2,1-5H3/t16-,17+,19-,20?/m0/s1
InChIKeyJWQCDQJGPBJNPF-ZCQXEVHSSA-N
XLogP3.81
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 53.81
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

[(2R,3R,4S,5S)-3-benzoyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-2-yl]methyl benzoate
CID 23241683
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(3S,4R)-4,5-dibenzoyloxyoxolan-3-yl]oxymethyl-propan-2-yloxyphosphinic acid
CID 118075128
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2R,3S,4R,5R)-5-acetyloxy-4-benzoyloxy-2-[(1S)-1-benzoyloxy-2-hydroxyethyl]oxolan-3-yl] benzoate
CID 70023241
[(2R,3R,4S,5R)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 170213383
[(2S,3S,4R,5S)-5-benzoyloxy-2-ethyl-4-fluorooxolan-3-yl] benzoate
CID 58741926

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate?
The IUPAC name of [(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate (CID 89005752) is [(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate.
What is the SMILES notation for [(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate?
The canonical SMILES for [(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate is CC(=O)OC1O[C@H](OCP(=O)(OC(C)C)OC(C)C)[C@@H](F)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate?
The InChIKey is JWQCDQJGPBJNPF-ZCQXEVHSSA-N. The full InChI is InChI=1S/C20H28FO9P/c1-12(2)29-31(24,30-13(3)4)11-25-19-16(21)17(20(28-19)26-14(5)22)27-18(23)15-9-7-6-8-10-15/h6-10,12-13,16-17,19-20H,11H2,1-5H3/t16-,17+,19-,20?/m0/s1.
What are the key properties of [(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate?
[(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate has a molecular weight of 462.41 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-2-acetyloxy-5-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorooxolan-3-yl] benzoate is sourced from PubChem (CID 89005752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).