[(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

C30H31F5N4O11S — CID 155921688

IUPAC[(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCOc1c(F)c(F)c(C(=O)N[C@@H]2C(O)[C@H](S[C@H]3O[C@H](CO)C(O)C(n4cc(-c5cccc(F)c5)nn4)C3OC(C)=O)OC(CO)[C@@H]2O)c(F)c1F
InChIInChI=1S/C30H31F5N4O11S/c1-10(42)48-27-22(39-7-13(37-38-39)11-4-3-5-12(31)6-11)24(44)15(9-41)50-30(27)51-29-25(45)21(23(43)14(8-40)49-29)36-28(46)16-17(32)19(34)26(47-2)20(35)18(16)33/h3-7,14-15,21-25,27,29-30,40-41,43-45H,8-9H2,1-2H3,(H,36,46)/t14?,15-,21+,22?,23+,24?,25?,27?,29+,30-/m1/s1
InChIKeyIDUUBXVCDZTGPZ-OHVUIQJISA-N
MW750.65 g/mol
LogP0.17
Rot. Bonds10

About [(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate

[(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (PubChem CID 155921688) has the molecular formula C30H31F5N4O11S and a molecular weight of 750.65 g/mol. Its IUPAC name is [(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
PubChem CID155921688
Molecular FormulaC30H31F5N4O11S
Molecular Weight750.65 g/mol
Exact Mass750.16
IUPAC Name[(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
SMILESCOc1c(F)c(F)c(C(=O)N[C@@H]2C(O)[C@H](S[C@H]3O[C@H](CO)C(O)C(n4cc(-c5cccc(F)c5)nn4)C3OC(C)=O)OC(CO)[C@@H]2O)c(F)c1F
InChIInChI=1S/C30H31F5N4O11S/c1-10(42)48-27-22(39-7-13(37-38-39)11-4-3-5-12(31)6-11)24(44)15(9-41)50-30(27)51-29-25(45)21(23(43)14(8-40)49-29)36-28(46)16-17(32)19(34)26(47-2)20(35)18(16)33/h3-7,14-15,21-25,27,29-30,40-41,43-45H,8-9H2,1-2H3,(H,36,46)/t14?,15-,21+,22?,23+,24?,25?,27?,29+,30-/m1/s1
InChIKeyIDUUBXVCDZTGPZ-OHVUIQJISA-N
XLogP0.17
TPSA214.95 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.65
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze [(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate (CID 155921688) is [(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is COc1c(F)c(F)c(C(=O)N[C@@H]2C(O)[C@H](S[C@H]3O[C@H](CO)C(O)C(n4cc(-c5cccc(F)c5)nn4)C3OC(C)=O)OC(CO)[C@@H]2O)c(F)c1F.
What is the InChIKey of [(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
The InChIKey is IDUUBXVCDZTGPZ-OHVUIQJISA-N. The full InChI is InChI=1S/C30H31F5N4O11S/c1-10(42)48-27-22(39-7-13(37-38-39)11-4-3-5-12(31)6-11)24(44)15(9-41)50-30(27)51-29-25(45)21(23(43)14(8-40)49-29)36-28(46)16-17(32)19(34)26(47-2)20(35)18(16)33/h3-7,14-15,21-25,27,29-30,40-41,43-45H,8-9H2,1-2H3,(H,36,46)/t14?,15-,21+,22?,23+,24?,25?,27?,29+,30-/m1/s1.
What are the key properties of [(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate?
[(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate has a molecular weight of 750.65 g/mol, XLogP of 0.17, 10 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R)-2-[(2S,4S,5R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)amino]oxan-2-yl]sulfanyl-4-[4-(3-fluorophenyl)triazol-1-yl]-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 155921688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).