[(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate

C16H23NO9 — CID 10785552

IUPAC[(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]([C@H]2OC[C@H](OC(C)=O)[C@H]2O)N(C(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C16H23NO9/c1-7(18)17-5-11(24-8(2)19)15(26-10(4)21)13(17)16-14(22)12(6-23-16)25-9(3)20/h11-16,22H,5-6H2,1-4H3/t11-,12-,13+,14+,15+,16+/m0/s1
InChIKeyJORKNCYZOCRNDQ-KPRKPIBOSA-N
MW373.36 g/mol
LogP-1.23
Rot. Bonds4

About [(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate

[(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate (PubChem CID 10785552) has the molecular formula C16H23NO9 and a molecular weight of 373.36 g/mol. Its IUPAC name is [(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate
PubChem CID10785552
Molecular FormulaC16H23NO9
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name[(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]([C@H]2OC[C@H](OC(C)=O)[C@H]2O)N(C(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C16H23NO9/c1-7(18)17-5-11(24-8(2)19)15(26-10(4)21)13(17)16-14(22)12(6-23-16)25-9(3)20/h11-16,22H,5-6H2,1-4H3/t11-,12-,13+,14+,15+,16+/m0/s1
InChIKeyJORKNCYZOCRNDQ-KPRKPIBOSA-N
XLogP-1.23
TPSA128.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(3S,4S,5R,6R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
CID 91848771
[(3R,4S,5R)-5-acetyloxy-4,6-dihydroxyoxan-3-yl] acetate
CID 91847015
[(3S,4S,5R,6S)-4,6-diacetyloxy-5-hydroxyoxan-3-yl] acetate
CID 11903840
[(3R,4R,5S,6R)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 26280917
[(3R,4R,5R,6S)-4,5-diacetyloxy-6-hydroxyoxan-3-yl] acetate
CID 11346418
[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate
CID 10761870
[(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 118973915
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 175284173
[(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
CID 67707953
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3S,3aR,6R,6aS)-6-nitrooxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 11183884

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate (CID 10785552) is [(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1[C@H]([C@H]2OC[C@H](OC(C)=O)[C@H]2O)N(C(C)=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate?
The InChIKey is JORKNCYZOCRNDQ-KPRKPIBOSA-N. The full InChI is InChI=1S/C16H23NO9/c1-7(18)17-5-11(24-8(2)19)15(26-10(4)21)13(17)16-14(22)12(6-23-16)25-9(3)20/h11-16,22H,5-6H2,1-4H3/t11-,12-,13+,14+,15+,16+/m0/s1.
What are the key properties of [(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate?
[(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate has a molecular weight of 373.36 g/mol, XLogP of -1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 10785552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).