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

C21H27NO9 — CID 3103089

IUPAC[3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Nc2cccc(C)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H27NO9/c1-11-7-6-8-16(9-11)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
InChIKeyGMHYNAOFGRHEHB-UHFFFAOYSA-N
MW437.45 g/mol
LogP1.49
Rot. Bonds7

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

[3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate (PubChem CID 3103089) has the molecular formula C21H27NO9 and a molecular weight of 437.45 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate
PubChem CID3103089
Molecular FormulaC21H27NO9
Molecular Weight437.45 g/mol
Exact Mass437.17
IUPAC Name[3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Nc2cccc(C)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H27NO9/c1-11-7-6-8-16(9-11)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
InChIKeyGMHYNAOFGRHEHB-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate (CID 3103089) is [3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Nc2cccc(C)c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate?
The InChIKey is GMHYNAOFGRHEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO9/c1-11-7-6-8-16(9-11)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.
What are the key properties of [3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-(3-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 [3,4,5-triacetyloxy-6-(3-methylanilino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 3103089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).