ethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate

C22H33NO11 — CID 139475536

IUPACethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)C(C)C1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C22H33NO11/c1-6-30-22(29)15-8-7-9-23(15)21(28)11(2)18-17(27)20(33-14(5)26)19(32-13(4)25)16(34-18)10-31-12(3)24/h11,15-20,27H,6-10H2,1-5H3/t11?,15?,16-,17+,18?,19-,20-/m1/s1
InChIKeyIKRQHRLKGVHVAU-UVDAMKPVSA-N
MW487.50 g/mol
LogP-0.27
Rot. Bonds8

About ethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate

ethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate (PubChem CID 139475536) has the molecular formula C22H33NO11 and a molecular weight of 487.50 g/mol. Its IUPAC name is ethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate
PubChem CID139475536
Molecular FormulaC22H33NO11
Molecular Weight487.50 g/mol
Exact Mass487.21
IUPAC Nameethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1C(=O)C(C)C1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O
InChIInChI=1S/C22H33NO11/c1-6-30-22(29)15-8-7-9-23(15)21(28)11(2)18-17(27)20(33-14(5)26)19(32-13(4)25)16(34-18)10-31-12(3)24/h11,15-20,27H,6-10H2,1-5H3/t11?,15?,16-,17+,18?,19-,20-/m1/s1
InChIKeyIKRQHRLKGVHVAU-UVDAMKPVSA-N
XLogP-0.27
TPSA154.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
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 ethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate (CID 139475536) is ethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1C(=O)C(C)C1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O.
What is the InChIKey of ethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate?
The InChIKey is IKRQHRLKGVHVAU-UVDAMKPVSA-N. The full InChI is InChI=1S/C22H33NO11/c1-6-30-22(29)15-8-7-9-23(15)21(28)11(2)18-17(27)20(33-14(5)26)19(32-13(4)25)16(34-18)10-31-12(3)24/h11,15-20,27H,6-10H2,1-5H3/t11?,15?,16-,17+,18?,19-,20-/m1/s1.
What are the key properties of ethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate?
ethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate has a molecular weight of 487.50 g/mol, XLogP of -0.27, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[(3S,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-hydroxyoxan-2-yl]propanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 139475536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).