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

C23H32FNO15 — CID 155537789

IUPACmethyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(ethoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCCOC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(OC(C)=O)(C(=O)OC)[C@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C23H32FNO15/c1-8-34-22(32)25-16-18(17(37-12(4)28)15(36-11(3)27)9-35-10(2)26)40-23(21(31)33-7,39-14(6)30)20(24)19(16)38-13(5)29/h15-20H,8-9H2,1-7H3,(H,25,32)/t15-,16+,17-,18-,19-,20-,23?/m1/s1
InChIKeyIYDYKXGLBCKEIW-OMBKQFOSSA-N
MW581.50 g/mol
LogP-0.37
Rot. Bonds11

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

methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(ethoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 155537789) has the molecular formula C23H32FNO15 and a molecular weight of 581.50 g/mol. Its IUPAC name is methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(ethoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(ethoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID155537789
Molecular FormulaC23H32FNO15
Molecular Weight581.50 g/mol
Exact Mass581.18
IUPAC Namemethyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(ethoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCCOC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(OC(C)=O)(C(=O)OC)[C@H](F)[C@@H]1OC(C)=O
InChIInChI=1S/C23H32FNO15/c1-8-34-22(32)25-16-18(17(37-12(4)28)15(36-11(3)27)9-35-10(2)26)40-23(21(31)33-7,39-14(6)30)20(24)19(16)38-13(5)29/h15-20H,8-9H2,1-7H3,(H,25,32)/t15-,16+,17-,18-,19-,20-,23?/m1/s1
InChIKeyIYDYKXGLBCKEIW-OMBKQFOSSA-N
XLogP-0.37
TPSA205.36 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 5-0.37
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-5-(ethoxycarbonylamino)-3-fluoro-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-5-(ethoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(ethoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 155537789) is methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(ethoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(ethoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(ethoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is CCOC(=O)N[C@H]1[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(OC(C)=O)(C(=O)OC)[C@H](F)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(ethoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is IYDYKXGLBCKEIW-OMBKQFOSSA-N. The full InChI is InChI=1S/C23H32FNO15/c1-8-34-22(32)25-16-18(17(37-12(4)28)15(36-11(3)27)9-35-10(2)26)40-23(21(31)33-7,39-14(6)30)20(24)19(16)38-13(5)29/h15-20H,8-9H2,1-7H3,(H,25,32)/t15-,16+,17-,18-,19-,20-,23?/m1/s1.
What are the key properties of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(ethoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (3R,4R,5S,6R)-2,4-diacetyloxy-5-(ethoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 581.50 g/mol, XLogP of -0.37, 11 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-5-(ethoxycarbonylamino)-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 155537789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).