[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate

C27H30FNO7 — CID 59563050

IUPAC[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C27H30FNO7/c1-5-16-29(26(32)36-27(2,3)4)23-21(28)22(35-25(31)19-14-10-7-11-15-19)20(34-23)17-33-24(30)18-12-8-6-9-13-18/h5-15,20-23H,1,16-17H2,2-4H3/t20-,21+,22-,23-/m1/s1
InChIKeyAFEAIEWQFQBMAE-KAOXLYBCSA-N
MW499.54 g/mol
LogP4.56
Rot. Bonds8

About [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate (PubChem CID 59563050) has the molecular formula C27H30FNO7 and a molecular weight of 499.54 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate
PubChem CID59563050
Molecular FormulaC27H30FNO7
Molecular Weight499.54 g/mol
Exact Mass499.20
IUPAC Name[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate
SMILESC=CCN(C(=O)OC(C)(C)C)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C27H30FNO7/c1-5-16-29(26(32)36-27(2,3)4)23-21(28)22(35-25(31)19-14-10-7-11-15-19)20(34-23)17-33-24(30)18-12-8-6-9-13-18/h5-15,20-23H,1,16-17H2,2-4H3/t20-,21+,22-,23-/m1/s1
InChIKeyAFEAIEWQFQBMAE-KAOXLYBCSA-N
XLogP4.56
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.54
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate (CID 59563050) is [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate is C=CCN(C(=O)OC(C)(C)C)[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1F.
What is the InChIKey of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate?
The InChIKey is AFEAIEWQFQBMAE-KAOXLYBCSA-N. The full InChI is InChI=1S/C27H30FNO7/c1-5-16-29(26(32)36-27(2,3)4)23-21(28)22(35-25(31)19-14-10-7-11-15-19)20(34-23)17-33-24(30)18-12-8-6-9-13-18/h5-15,20-23H,1,16-17H2,2-4H3/t20-,21+,22-,23-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate has a molecular weight of 499.54 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3-benzoyloxy-4-fluoro-5-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 59563050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).