[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate

C21H27NO9 — CID 7152596

IUPAC[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](Nc2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27NO9/c1-11-6-8-16(9-7-11)22-21-20(30-15(5)26)19(29-14(4)25)18(28-13(3)24)17(31-21)10-27-12(2)23/h6-9,17-22H,10H2,1-5H3/t17-,18+,19+,20-,21-/m0/s1
InChIKeyHGVRVFJGYNQTRD-ZPAWYTMASA-N
MW437.45 g/mol
LogP1.49
Rot. Bonds7

About [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate

[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate (PubChem CID 7152596) has the molecular formula C21H27NO9 and a molecular weight of 437.45 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
PubChem CID7152596
Molecular FormulaC21H27NO9
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1O[C@H](Nc2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H27NO9/c1-11-6-8-16(9-7-11)22-21-20(30-15(5)26)19(29-14(4)25)18(28-13(3)24)17(31-21)10-27-12(2)23/h6-9,17-22H,10H2,1-5H3/t17-,18+,19+,20-,21-/m0/s1
InChIKeyHGVRVFJGYNQTRD-ZPAWYTMASA-N
XLogP1.49
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[3,5-diacetyloxy-4-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4-methylanilino)oxan-2-yl]methyl acetate
CID 598027
[3,4-diacetyloxy-6-(4-methylanilino)-5-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 598030
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate
CID 171982800
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(4-methylphenyl)disulfanyl]oxan-2-yl]methyl acetate
CID 102503651
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methyl acetate
CID 122513707
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
CID 42044612
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate
CID 101252628
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 51670173
[3,4,5-triacetyloxy-6-[(3-methylphenyl)carbamothioylamino]oxan-2-yl]methyl acetate
CID 4279026
[(2R,5S)-3,4-diacetyloxy-5-(4-methylphenyl)sulfanyloxolan-2-yl]methyl acetate
CID 135073211
[(2S,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]carbamothioylamino]oxan-2-yl]methyl acetate
CID 2825771

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate (CID 7152596) is [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate is CC(=O)OC[C@@H]1O[C@H](Nc2ccc(C)cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate?
The InChIKey is HGVRVFJGYNQTRD-ZPAWYTMASA-N. The full InChI is InChI=1S/C21H27NO9/c1-11-6-8-16(9-7-11)22-21-20(30-15(5)26)19(29-14(4)25)18(28-13(3)24)17(31-21)10-27-12(2)23/h6-9,17-22H,10H2,1-5H3/t17-,18+,19+,20-,21-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate?
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate has a molecular weight of 437.45 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-methylanilino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 7152596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).