[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate

C22H26N2O10 — CID 124762750

IUPAC[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H26N2O10/c1-10-6-7-16-15(8-10)24-22(33-16)34-21-18(23-11(2)25)20(31-14(5)28)19(30-13(4)27)17(32-21)9-29-12(3)26/h6-8,17-21H,9H2,1-5H3,(H,23,25)/t17-,18+,19+,20-,21+/m1/s1
InChIKeySQBVBQXRQDPFLU-IFLJBQAJSA-N
MW478.45 g/mol
LogP1.17
Rot. Bonds7

About [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate (PubChem CID 124762750) has the molecular formula C22H26N2O10 and a molecular weight of 478.45 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate
PubChem CID124762750
Molecular FormulaC22H26N2O10
Molecular Weight478.45 g/mol
Exact Mass478.16
IUPAC Name[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H26N2O10/c1-10-6-7-16-15(8-10)24-22(33-16)34-21-18(23-11(2)25)20(31-14(5)28)19(30-13(4)27)17(32-21)9-29-12(3)26/h6-8,17-21H,9H2,1-5H3,(H,23,25)/t17-,18+,19+,20-,21+/m1/s1
InChIKeySQBVBQXRQDPFLU-IFLJBQAJSA-N
XLogP1.17
TPSA152.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(1,3-benzoxazol-2-yloxy)oxan-2-yl]methyl acetate
CID 124762650
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-3-yl]acetamide
CID 6623621
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[5-acetamido-4-acetyloxy-6-(4-methoxyphenoxy)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 59863604
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 11048398
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 162946254
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate
CID 41302885
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 102536817
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124893022
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-chlorophenoxy)oxan-2-yl]methyl acetate
CID 124801004

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate (CID 124762750) is [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate is CC(=O)N[C@@H]1[C@H](Oc2nc3cc(C)ccc3o2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate?
The InChIKey is SQBVBQXRQDPFLU-IFLJBQAJSA-N. The full InChI is InChI=1S/C22H26N2O10/c1-10-6-7-16-15(8-10)24-22(33-16)34-21-18(23-11(2)25)20(31-14(5)28)19(30-13(4)27)17(32-21)9-29-12(3)26/h6-8,17-21H,9H2,1-5H3,(H,23,25)/t17-,18+,19+,20-,21+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate has a molecular weight of 478.45 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-methyl-1,3-benzoxazol-2-yl)oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 124762750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).