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

C22H29NO9 — CID 124771290

IUPAC[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate
SMILESCCc1cccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c1
InChIInChI=1S/C22H29NO9/c1-6-16-8-7-9-17(10-16)31-22-19(23-12(2)24)21(30-15(5)27)20(29-14(4)26)18(32-22)11-28-13(3)25/h7-10,18-22H,6,11H2,1-5H3,(H,23,24)/t18-,19+,20+,21+,22-/m1/s1
InChIKeyKSHPBEISIUPROH-LLVBAIKDSA-N
MW451.47 g/mol
LogP1.28
Rot. Bonds8

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

[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate (PubChem CID 124771290) has the molecular formula C22H29NO9 and a molecular weight of 451.47 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate
PubChem CID124771290
Molecular FormulaC22H29NO9
Molecular Weight451.47 g/mol
Exact Mass451.18
IUPAC Name[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate
SMILESCCc1cccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c1
InChIInChI=1S/C22H29NO9/c1-6-16-8-7-9-17(10-16)31-22-19(23-12(2)24)21(30-15(5)27)20(29-14(4)26)18(32-22)11-28-13(3)25/h7-10,18-22H,6,11H2,1-5H3,(H,23,24)/t18-,19+,20+,21+,22-/m1/s1
InChIKeyKSHPBEISIUPROH-LLVBAIKDSA-N
XLogP1.28
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124730680
[5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate
CID 163150886
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[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
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-bromophenoxy)oxan-2-yl]methyl acetate
CID 41302881
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(methoxycarbonylamino)-6-phenoxyoxan-2-yl]methyl acetate
CID 11328104
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 124771594
ethyl 2-[(2R,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 42545696
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 162946254
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 11048398
[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
CID 4914417

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate (CID 124771290) is [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate is CCc1cccc(O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)c1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate?
The InChIKey is KSHPBEISIUPROH-LLVBAIKDSA-N. The full InChI is InChI=1S/C22H29NO9/c1-6-16-8-7-9-17(10-16)31-22-19(23-12(2)24)21(30-15(5)27)20(29-14(4)26)18(32-22)11-28-13(3)25/h7-10,18-22H,6,11H2,1-5H3,(H,23,24)/t18-,19+,20+,21+,22-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 451.47 g/mol, XLogP of 1.28, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 124771290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).