(2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate

C20H29NO12 — CID 3733856

IUPAC(2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N1CCOCC1
InChIInChI=1S/C20H29NO12/c1-11(22)29-10-16(30-12(2)23)17(31-13(3)24)18(32-14(4)25)19(33-15(5)26)20(27)21-6-8-28-9-7-21/h16-19H,6-10H2,1-5H3
InChIKeyFECDAJNQXNQOIJ-UHFFFAOYSA-N
MW475.45 g/mol
LogP-0.86
Rot. Bonds10

About (2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate

(2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate (PubChem CID 3733856) has the molecular formula C20H29NO12 and a molecular weight of 475.45 g/mol. Its IUPAC name is (2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate.

Molecular Properties

Compound Name(2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate
PubChem CID3733856
Molecular FormulaC20H29NO12
Molecular Weight475.45 g/mol
Exact Mass475.17
IUPAC Name(2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N1CCOCC1
InChIInChI=1S/C20H29NO12/c1-11(22)29-10-16(30-12(2)23)17(31-13(3)24)18(32-14(4)25)19(33-15(5)26)20(27)21-6-8-28-9-7-21/h16-19H,6-10H2,1-5H3
InChIKeyFECDAJNQXNQOIJ-UHFFFAOYSA-N
XLogP-0.86
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 (2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate?
The IUPAC name of (2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate (CID 3733856) is (2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate.
What is the SMILES notation for (2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate?
The canonical SMILES for (2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N1CCOCC1.
What is the InChIKey of (2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate?
The InChIKey is FECDAJNQXNQOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO12/c1-11(22)29-10-16(30-12(2)23)17(31-13(3)24)18(32-14(4)25)19(33-15(5)26)20(27)21-6-8-28-9-7-21/h16-19H,6-10H2,1-5H3.
What are the key properties of (2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate?
(2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate has a molecular weight of 475.45 g/mol, XLogP of -0.86, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl) acetate is sourced from PubChem (CID 3733856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).