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

C24H34FNO16 — CID 155512191

IUPACmethyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methoxyethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOCCOC(=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/C24H34FNO16/c1-11(27)37-10-16(38-12(2)28)18(39-13(3)29)19-17(26-23(33)36-9-8-34-6)20(40-14(4)30)21(25)24(42-19,22(32)35-7)41-15(5)31/h16-21H,8-10H2,1-7H3,(H,26,33)/t16-,17+,18-,19-,20-,21-,24?/m1/s1
InChIKeyKHEZDNNFOWYZHT-ITOFLDEGSA-N
MW611.52 g/mol
LogP-0.74
Rot. Bonds13

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

methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methoxyethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 155512191) has the molecular formula C24H34FNO16 and a molecular weight of 611.52 g/mol. Its IUPAC name is methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methoxyethoxycarbonylamino)-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-methoxyethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID155512191
Molecular FormulaC24H34FNO16
Molecular Weight611.52 g/mol
Exact Mass611.19
IUPAC Namemethyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methoxyethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOCCOC(=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/C24H34FNO16/c1-11(27)37-10-16(38-12(2)28)18(39-13(3)29)19-17(26-23(33)36-9-8-34-6)20(40-14(4)30)21(25)24(42-19,22(32)35-7)41-15(5)31/h16-21H,8-10H2,1-7H3,(H,26,33)/t16-,17+,18-,19-,20-,21-,24?/m1/s1
InChIKeyKHEZDNNFOWYZHT-ITOFLDEGSA-N
XLogP-0.74
TPSA214.59 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.52
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methoxyethoxycarbonylamino)-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-methoxyethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 155512191) is methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methoxyethoxycarbonylamino)-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-methoxyethoxycarbonylamino)-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-methoxyethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COCCOC(=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-3-fluoro-5-(2-methoxyethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is KHEZDNNFOWYZHT-ITOFLDEGSA-N. The full InChI is InChI=1S/C24H34FNO16/c1-11(27)37-10-16(38-12(2)28)18(39-13(3)29)19-17(26-23(33)36-9-8-34-6)20(40-14(4)30)21(25)24(42-19,22(32)35-7)41-15(5)31/h16-21H,8-10H2,1-7H3,(H,26,33)/t16-,17+,18-,19-,20-,21-,24?/m1/s1.
What are the key properties of methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methoxyethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methoxyethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 611.52 g/mol, XLogP of -0.74, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R,5S,6R)-2,4-diacetyloxy-3-fluoro-5-(2-methoxyethoxycarbonylamino)-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 155512191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).