[(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate

C16H25NO8 — CID 67707828

IUPAC[(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
SMILESCCOC1CC(O)N2C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C16H25NO8/c1-5-22-11-6-13(21)17-7-12(23-8(2)18)16(25-10(4)20)14(17)15(11)24-9(3)19/h11-16,21H,5-7H2,1-4H3/t11?,12-,13?,14-,15+,16-/m1/s1
InChIKeyPJSGZSHCTHPDAO-LXHWLFLBSA-N
MW359.38 g/mol
LogP-0.41
Rot. Bonds5

About [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate

[(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate (PubChem CID 67707828) has the molecular formula C16H25NO8 and a molecular weight of 359.38 g/mol. Its IUPAC name is [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
PubChem CID67707828
Molecular FormulaC16H25NO8
Molecular Weight359.38 g/mol
Exact Mass359.16
IUPAC Name[(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
SMILESCCOC1CC(O)N2C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@H]1OC(C)=O
InChIInChI=1S/C16H25NO8/c1-5-22-11-6-13(21)17-7-12(23-8(2)18)16(25-10(4)20)14(17)15(11)24-9(3)19/h11-16,21H,5-7H2,1-4H3/t11?,12-,13?,14-,15+,16-/m1/s1
InChIKeyPJSGZSHCTHPDAO-LXHWLFLBSA-N
XLogP-0.41
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 5-0.41
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

[(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
CID 67707953
[(1S,2S,3R,4S,5S,6S)-6-ethoxy-3,4-dihydroxy-8-oxabicyclo[3.2.1]octan-2-yl] acetate
CID 102579609
[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate
CID 10761870
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
trans-ethyl (1R,2R)-2-acetyloxycyclopropane-1-carboxylate
CID 11423844
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(3S,4S,5S)-1-acetyl-4-acetyloxy-5-[(2R,3S,4S)-4-acetyloxy-3-hydroxyoxolan-2-yl]pyrrolidin-3-yl] acetate
CID 10785552
[(1S)-1,6,8-triacetyloxy-7-bromo-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-2-yl] acetate
CID 67722177
[(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate
CID 132917047
[(1R,2S,3R,4S,5R)-4,5-diacetyloxy-2,3-dihydroxycyclohexyl] acetate
CID 102213375
(2-ethyl-4-methylcyclopentyl) acetate
CID 153203207

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate?
The IUPAC name of [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate (CID 67707828) is [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate.
What is the SMILES notation for [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate?
The canonical SMILES for [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate is CCOC1CC(O)N2C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate?
The InChIKey is PJSGZSHCTHPDAO-LXHWLFLBSA-N. The full InChI is InChI=1S/C16H25NO8/c1-5-22-11-6-13(21)17-7-12(23-8(2)18)16(25-10(4)20)14(17)15(11)24-9(3)19/h11-16,21H,5-7H2,1-4H3/t11?,12-,13?,14-,15+,16-/m1/s1.
What are the key properties of [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate?
[(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate has a molecular weight of 359.38 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,8R,8aR)-1,8-diacetyloxy-7-ethoxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate is sourced from PubChem (CID 67707828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).