(2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate

C20H29NO11 — CID 3996244

IUPAC(2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N1CCCC1
InChIInChI=1S/C20H29NO11/c1-11(22)28-10-16(29-12(2)23)17(30-13(3)24)18(31-14(4)25)19(32-15(5)26)20(27)21-8-6-7-9-21/h16-19H,6-10H2,1-5H3
InChIKeyBOEKMTCJKSJPOF-UHFFFAOYSA-N
MW459.45 g/mol
LogP-0.10
Rot. Bonds10

About (2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate

(2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate (PubChem CID 3996244) has the molecular formula C20H29NO11 and a molecular weight of 459.45 g/mol. Its IUPAC name is (2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate.

Molecular Properties

Compound Name(2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate
PubChem CID3996244
Molecular FormulaC20H29NO11
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name(2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N1CCCC1
InChIInChI=1S/C20H29NO11/c1-11(22)28-10-16(29-12(2)23)17(30-13(3)24)18(31-14(4)25)19(32-15(5)26)20(27)21-8-6-7-9-21/h16-19H,6-10H2,1-5H3
InChIKeyBOEKMTCJKSJPOF-UHFFFAOYSA-N
XLogP-0.10
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.45
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-oxo-6-pyrrolidin-1-ylhexyl) acetate?
The IUPAC name of (2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate (CID 3996244) is (2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate.
What is the SMILES notation for (2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate?
The canonical SMILES for (2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)N1CCCC1.
What is the InChIKey of (2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate?
The InChIKey is BOEKMTCJKSJPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO11/c1-11(22)28-10-16(29-12(2)23)17(30-13(3)24)18(31-14(4)25)19(32-15(5)26)20(27)21-8-6-7-9-21/h16-19H,6-10H2,1-5H3.
What are the key properties of (2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate?
(2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate has a molecular weight of 459.45 g/mol, XLogP of -0.10, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetraacetyloxy-6-oxo-6-pyrrolidin-1-ylhexyl) acetate is sourced from PubChem (CID 3996244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).