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

C20H23Cl2NO9 — CID 41302885

IUPAC[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@@H](Oc2ccc(Cl)cc2Cl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H23Cl2NO9/c1-9(24)23-17-19(30-12(4)27)18(29-11(3)26)16(8-28-10(2)25)32-20(17)31-15-6-5-13(21)7-14(15)22/h5-7,16-20H,8H2,1-4H3,(H,23,24)/t16-,17+,18+,19+,20-/m0/s1
InChIKeyXPAAADFOPLSXHD-UTBUEMAESA-N
MW492.31 g/mol
LogP2.03
Rot. Bonds7

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

[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate (PubChem CID 41302885) has the molecular formula C20H23Cl2NO9 and a molecular weight of 492.31 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate
PubChem CID41302885
Molecular FormulaC20H23Cl2NO9
Molecular Weight492.31 g/mol
Exact Mass491.07
IUPAC Name[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@@H](Oc2ccc(Cl)cc2Cl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C20H23Cl2NO9/c1-9(24)23-17-19(30-12(4)27)18(29-11(3)26)16(8-28-10(2)25)32-20(17)31-15-6-5-13(21)7-14(15)22/h5-7,16-20H,8H2,1-4H3,(H,23,24)/t16-,17+,18+,19+,20-/m0/s1
InChIKeyXPAAADFOPLSXHD-UTBUEMAESA-N
XLogP2.03
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 52.03
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,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2-methylphenoxy)oxan-2-yl]methyl acetate
CID 162946254
[5-acetamido-3,4-diacetyloxy-6-(2-aminophenoxy)oxan-2-yl]methyl acetate
CID 4914417
methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 124552594
methyl 4-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 129368920
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(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
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124746228
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 129408752
[(2R,3R,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(4-formyl-2-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 124745245
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]oxan-2-yl]methyl acetate
CID 40831682
2-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 124724371

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate (CID 41302885) is [(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](Oc2ccc(Cl)cc2Cl)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate?
The InChIKey is XPAAADFOPLSXHD-UTBUEMAESA-N. The full InChI is InChI=1S/C20H23Cl2NO9/c1-9(24)23-17-19(30-12(4)27)18(29-11(3)26)16(8-28-10(2)25)32-20(17)31-15-6-5-13(21)7-14(15)22/h5-7,16-20H,8H2,1-4H3,(H,23,24)/t16-,17+,18+,19+,20-/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate?
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate has a molecular weight of 492.31 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(2,4-dichlorophenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 41302885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).