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

C21H27NO10 — CID 124730680

IUPAC[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate
SMILESCOc1cccc(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/C21H27NO10/c1-11(23)22-18-20(30-14(4)26)19(29-13(3)25)17(10-28-12(2)24)32-21(18)31-16-8-6-7-15(9-16)27-5/h6-9,17-21H,10H2,1-5H3,(H,22,23)/t17-,18+,19+,20+,21-/m1/s1
InChIKeyHUSXGRGTGWRJQT-NXNFSMPISA-N
MW453.44 g/mol
LogP0.73
Rot. Bonds8

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

[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate (PubChem CID 124730680) has the molecular formula C21H27NO10 and a molecular weight of 453.44 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate
PubChem CID124730680
Molecular FormulaC21H27NO10
Molecular Weight453.44 g/mol
Exact Mass453.16
IUPAC Name[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate
SMILESCOc1cccc(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/C21H27NO10/c1-11(23)22-18-20(30-14(4)26)19(29-13(3)25)17(10-28-12(2)24)32-21(18)31-16-8-6-7-15(9-16)27-5/h6-9,17-21H,10H2,1-5H3,(H,22,23)/t17-,18+,19+,20+,21-/m1/s1
InChIKeyHUSXGRGTGWRJQT-NXNFSMPISA-N
XLogP0.73
TPSA135.69 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-ethylphenoxy)oxan-2-yl]methyl acetate
CID 124771290
[5-acetamido-3,4-diacetyloxy-6-[3-[hydroxy(oxido)amino]phenoxy]oxan-2-yl]methyl acetate
CID 163150886
[5-acetamido-4-acetyloxy-6-(4-methoxyphenoxy)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 59863604
[(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,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
[(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
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 102536817
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-naphthalen-1-yloxyoxan-2-yl]methyl acetate
CID 124771594
methyl 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 124552594

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate (CID 124730680) is [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate is COc1cccc(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-methoxyphenoxy)oxan-2-yl]methyl acetate?
The InChIKey is HUSXGRGTGWRJQT-NXNFSMPISA-N. The full InChI is InChI=1S/C21H27NO10/c1-11(23)22-18-20(30-14(4)26)19(29-13(3)25)17(10-28-12(2)24)32-21(18)31-16-8-6-7-15(9-16)27-5/h6-9,17-21H,10H2,1-5H3,(H,22,23)/t17-,18+,19+,20+,21-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate?
[(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate has a molecular weight of 453.44 g/mol, XLogP of 0.73, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(3-methoxyphenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 124730680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).