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

C23H33F2NO13 — CID 130409500

IUPACmethyl (2S,5S)-4-acetyloxy-2,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(F)OC([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(=O)OC(C)(C)C)C(OC(C)=O)C1F
InChIInChI=1S/C23H33F2NO13/c1-10(27)34-9-14(35-11(2)28)16(36-12(3)29)17-15(26-21(32)39-22(5,6)7)18(37-13(4)30)19(24)23(25,38-17)20(31)33-8/h14-19H,9H2,1-8H3,(H,26,32)/t14-,15+,16-,17?,18?,19?,23+/m1/s1
InChIKeyRYTOVZPSEQYMDR-PUYJZUHCSA-N
MW569.51 g/mol
LogP0.81
Rot. Bonds9

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

methyl (2S,5S)-4-acetyloxy-2,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 130409500) has the molecular formula C23H33F2NO13 and a molecular weight of 569.51 g/mol. Its IUPAC name is methyl (2S,5S)-4-acetyloxy-2,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5S)-4-acetyloxy-2,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID130409500
Molecular FormulaC23H33F2NO13
Molecular Weight569.51 g/mol
Exact Mass569.19
IUPAC Namemethyl (2S,5S)-4-acetyloxy-2,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(F)OC([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(=O)OC(C)(C)C)C(OC(C)=O)C1F
InChIInChI=1S/C23H33F2NO13/c1-10(27)34-9-14(35-11(2)28)16(36-12(3)29)17-15(26-21(32)39-22(5,6)7)18(37-13(4)30)19(24)23(25,38-17)20(31)33-8/h14-19H,9H2,1-8H3,(H,26,32)/t14-,15+,16-,17?,18?,19?,23+/m1/s1
InChIKeyRYTOVZPSEQYMDR-PUYJZUHCSA-N
XLogP0.81
TPSA179.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.51
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2S,5S)-4-acetyloxy-2,3-difluoro-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 (2S,5S)-4-acetyloxy-2,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,5S)-4-acetyloxy-2,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 130409500) is methyl (2S,5S)-4-acetyloxy-2,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,5S)-4-acetyloxy-2,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,5S)-4-acetyloxy-2,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(F)OC([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(=O)OC(C)(C)C)C(OC(C)=O)C1F.
What is the InChIKey of methyl (2S,5S)-4-acetyloxy-2,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is RYTOVZPSEQYMDR-PUYJZUHCSA-N. The full InChI is InChI=1S/C23H33F2NO13/c1-10(27)34-9-14(35-11(2)28)16(36-12(3)29)17-15(26-21(32)39-22(5,6)7)18(37-13(4)30)19(24)23(25,38-17)20(31)33-8/h14-19H,9H2,1-8H3,(H,26,32)/t14-,15+,16-,17?,18?,19?,23+/m1/s1.
What are the key properties of methyl (2S,5S)-4-acetyloxy-2,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,5S)-4-acetyloxy-2,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 569.51 g/mol, XLogP of 0.81, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5S)-4-acetyloxy-2,3-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 130409500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).