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

C25H36FNO15 — CID 155536592

IUPACmethyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methylpropoxycarbonylamino)-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)OCC(C)C)[C@@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C25H36FNO15/c1-11(2)9-37-24(34)27-18-20(19(39-14(5)30)17(38-13(4)29)10-36-12(3)28)42-25(23(33)35-8,41-16(7)32)22(26)21(18)40-15(6)31/h11,17-22H,9-10H2,1-8H3,(H,27,34)/t17-,18+,19-,20-,21-,22-,25?/m1/s1
InChIKeyOUCYVYAINMXMSJ-KXNMYRQBSA-N
MW609.55 g/mol
LogP0.26
Rot. Bonds12

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

methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methylpropoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 155536592) 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-methylpropoxycarbonylamino)-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-methylpropoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID155536592
Molecular FormulaC25H36FNO15
Molecular Weight609.55 g/mol
Exact Mass609.21
IUPAC Namemethyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methylpropoxycarbonylamino)-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)OCC(C)C)[C@@H](OC(C)=O)[C@H]1F
InChIInChI=1S/C25H36FNO15/c1-11(2)9-37-24(34)27-18-20(19(39-14(5)30)17(38-13(4)29)10-36-12(3)28)42-25(23(33)35-8,41-16(7)32)22(26)21(18)40-15(6)31/h11,17-22H,9-10H2,1-8H3,(H,27,34)/t17-,18+,19-,20-,21-,22-,25?/m1/s1
InChIKeyOUCYVYAINMXMSJ-KXNMYRQBSA-N
XLogP0.26
TPSA205.36 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.55
LogP ≤ 50.26
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-methylpropoxycarbonylamino)-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-methylpropoxycarbonylamino)-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-methylpropoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 155536592) is methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methylpropoxycarbonylamino)-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-methylpropoxycarbonylamino)-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-methylpropoxycarbonylamino)-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)OCC(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-methylpropoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is OUCYVYAINMXMSJ-KXNMYRQBSA-N. The full InChI is InChI=1S/C25H36FNO15/c1-11(2)9-37-24(34)27-18-20(19(39-14(5)30)17(38-13(4)29)10-36-12(3)28)42-25(23(33)35-8,41-16(7)32)22(26)21(18)40-15(6)31/h11,17-22H,9-10H2,1-8H3,(H,27,34)/t17-,18+,19-,20-,21-,22-,25?/m1/s1.
What are the key properties of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methylpropoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methylpropoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 609.55 g/mol, XLogP of 0.26, 12 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-methylpropoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 155536592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).