[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate

C18H24N2O11 — CID 91567259

IUPAC[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(On2c(O)ccc2O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H24N2O11/c1-8(21)19-15-17(29-11(4)24)16(28-10(3)23)12(7-27-9(2)22)30-18(15)31-20-13(25)5-6-14(20)26/h5-6,12,15-18,25-26H,7H2,1-4H3,(H,19,21)/t12-,15-,16+,17-,18?/m1/s1
InChIKeyASCXNKMNVAFXFS-OFSFNKJUSA-N
MW444.39 g/mol
LogP-1.02
Rot. Bonds7

About [(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate (PubChem CID 91567259) has the molecular formula C18H24N2O11 and a molecular weight of 444.39 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate
PubChem CID91567259
Molecular FormulaC18H24N2O11
Molecular Weight444.39 g/mol
Exact Mass444.14
IUPAC Name[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1C(On2c(O)ccc2O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H24N2O11/c1-8(21)19-15-17(29-11(4)24)16(28-10(3)23)12(7-27-9(2)22)30-18(15)31-20-13(25)5-6-14(20)26/h5-6,12,15-18,25-26H,7H2,1-4H3,(H,19,21)/t12-,15-,16+,17-,18?/m1/s1
InChIKeyASCXNKMNVAFXFS-OFSFNKJUSA-N
XLogP-1.02
TPSA171.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.39
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 [(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate (CID 91567259) is [(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1C(On2c(O)ccc2O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate?
The InChIKey is ASCXNKMNVAFXFS-OFSFNKJUSA-N. The full InChI is InChI=1S/C18H24N2O11/c1-8(21)19-15-17(29-11(4)24)16(28-10(3)23)12(7-27-9(2)22)30-18(15)31-20-13(25)5-6-14(20)26/h5-6,12,15-18,25-26H,7H2,1-4H3,(H,19,21)/t12-,15-,16+,17-,18?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate has a molecular weight of 444.39 g/mol, XLogP of -1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-(2,5-dihydroxypyrrol-1-yl)oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 91567259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).