methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C25H36FNO15 — CID 155536681

IUPACmethyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1(OC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C25H36FNO15/c1-11(28)36-10-16(37-12(2)29)18(38-13(3)30)19-17(27-23(34)42-24(6,7)8)20(39-14(4)31)21(26)25(41-19,22(33)35-9)40-15(5)32/h16-21H,10H2,1-9H3,(H,27,34)/t16-,17+,18-,19-,20-,21-,25?/m1/s1
InChIKeyWMFGBZCDICTLPI-SIHGTFEUSA-N
MW609.55 g/mol
LogP0.41
Rot. Bonds10

About methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 155536681) has the molecular formula C25H36FNO15 and a molecular weight of 609.55 g/mol. Its IUPAC name is methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID155536681
Molecular FormulaC25H36FNO15
Molecular Weight609.55 g/mol
Exact Mass609.21
IUPAC Namemethyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)C1(OC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C25H36FNO15/c1-11(28)36-10-16(37-12(2)29)18(38-13(3)30)19-17(27-23(34)42-24(6,7)8)20(39-14(4)31)21(26)25(41-19,22(33)35-9)40-15(5)32/h16-21H,10H2,1-9H3,(H,27,34)/t16-,17+,18-,19-,20-,21-,25?/m1/s1
InChIKeyWMFGBZCDICTLPI-SIHGTFEUSA-N
XLogP0.41
TPSA205.36 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.55
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 155536681) is methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)C1(OC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@H]1F.
What is the InChIKey of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is WMFGBZCDICTLPI-SIHGTFEUSA-N. The full InChI is InChI=1S/C25H36FNO15/c1-11(28)36-10-16(37-12(2)29)18(38-13(3)30)19-17(27-23(34)42-24(6,7)8)20(39-14(4)31)21(26)25(41-19,22(33)35-9)40-15(5)32/h16-21H,10H2,1-9H3,(H,27,34)/t16-,17+,18-,19-,20-,21-,25?/m1/s1.
What are the key properties of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 609.55 g/mol, XLogP of 0.41, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 155536681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).