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

C23H34FNO14 — CID 123218861

IUPACmethyl 4-acetyloxy-3-fluoro-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(O)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(NC(=O)OC(C)(C)C)C(OC(C)=O)C1F
InChIInChI=1S/C23H34FNO14/c1-10(26)34-9-14(35-11(2)27)16(36-12(3)28)17-15(25-21(31)39-22(5,6)7)18(37-13(4)29)19(24)23(32,38-17)20(30)33-8/h14-19,32H,9H2,1-8H3,(H,25,31)
InChIKeyLVFWKFVYWANZPE-UHFFFAOYSA-N
MW567.52 g/mol
LogP-0.16
Rot. Bonds9

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

methyl 4-acetyloxy-3-fluoro-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (PubChem CID 123218861) has the molecular formula C23H34FNO14 and a molecular weight of 567.52 g/mol. Its IUPAC name is methyl 4-acetyloxy-3-fluoro-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetyloxy-3-fluoro-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
PubChem CID123218861
Molecular FormulaC23H34FNO14
Molecular Weight567.52 g/mol
Exact Mass567.20
IUPAC Namemethyl 4-acetyloxy-3-fluoro-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate
SMILESCOC(=O)C1(O)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(NC(=O)OC(C)(C)C)C(OC(C)=O)C1F
InChIInChI=1S/C23H34FNO14/c1-10(26)34-9-14(35-11(2)27)16(36-12(3)28)17-15(25-21(31)39-22(5,6)7)18(37-13(4)29)19(24)23(32,38-17)20(30)33-8/h14-19,32H,9H2,1-8H3,(H,25,31)
InChIKeyLVFWKFVYWANZPE-UHFFFAOYSA-N
XLogP-0.16
TPSA199.29 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyloxy-3-fluoro-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The IUPAC name of methyl 4-acetyloxy-3-fluoro-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate (CID 123218861) is methyl 4-acetyloxy-3-fluoro-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate.
What is the SMILES notation for methyl 4-acetyloxy-3-fluoro-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The canonical SMILES for methyl 4-acetyloxy-3-fluoro-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is COC(=O)C1(O)OC(C(OC(C)=O)C(COC(C)=O)OC(C)=O)C(NC(=O)OC(C)(C)C)C(OC(C)=O)C1F.
What is the InChIKey of methyl 4-acetyloxy-3-fluoro-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
The InChIKey is LVFWKFVYWANZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FNO14/c1-10(26)34-9-14(35-11(2)27)16(36-12(3)28)17-15(25-21(31)39-22(5,6)7)18(37-13(4)29)19(24)23(32,38-17)20(30)33-8/h14-19,32H,9H2,1-8H3,(H,25,31).
What are the key properties of methyl 4-acetyloxy-3-fluoro-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate?
methyl 4-acetyloxy-3-fluoro-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate has a molecular weight of 567.52 g/mol, XLogP of -0.16, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyloxy-3-fluoro-2-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(1,2,3-triacetyloxypropyl)oxane-2-carboxylate is sourced from PubChem (CID 123218861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).