[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate

C20H29NO12 — CID 2728801

IUPAC[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](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/t16-,17-,18+,19-/m1/s1
InChIKeyFECDAJNQXNQOIJ-AKHDSKFASA-N
MW475.45 g/mol
LogP-0.86
Rot. Bonds10

About [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate

[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate (PubChem CID 2728801) has the molecular formula C20H29NO12 and a molecular weight of 475.45 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate
PubChem CID2728801
Molecular FormulaC20H29NO12
Molecular Weight475.45 g/mol
Exact Mass475.17
IUPAC Name[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](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/t16-,17-,18+,19-/m1/s1
InChIKeyFECDAJNQXNQOIJ-AKHDSKFASA-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 [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate?
The IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate (CID 2728801) is [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)N1CCOCC1.
What is the InChIKey of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate?
The InChIKey is FECDAJNQXNQOIJ-AKHDSKFASA-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/t16-,17-,18+,19-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate?
[(2R,3R,4S,5R)-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 [(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-morpholin-4-yl-6-oxohexyl] acetate is sourced from PubChem (CID 2728801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).