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

C14H21NO7 — CID 67707953

IUPAC[(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@H](OC(C)=O)CC[C@@H](O)N2C[C@H]1OC(C)=O
InChIInChI=1S/C14H21NO7/c1-7(16)20-10-4-5-12(19)15-6-11(21-8(2)17)14(13(10)15)22-9(3)18/h10-14,19H,4-6H2,1-3H3/t10-,11-,12-,13-,14+/m1/s1
InChIKeyRCFXBSMSEXETEE-KSTCHIGDSA-N
MW315.32 g/mol
LogP-0.42
Rot. Bonds3

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

[(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate (PubChem CID 67707953) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is [(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
PubChem CID67707953
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name[(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H]2[C@H](OC(C)=O)CC[C@@H](O)N2C[C@H]1OC(C)=O
InChIInChI=1S/C14H21NO7/c1-7(16)20-10-4-5-12(19)15-6-11(21-8(2)17)14(13(10)15)22-9(3)18/h10-14,19H,4-6H2,1-3H3/t10-,11-,12-,13-,14+/m1/s1
InChIKeyRCFXBSMSEXETEE-KSTCHIGDSA-N
XLogP-0.42
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(3R,4R,5R,6R)-1-acetyl-4,5,6-triacetyloxyazepan-3-yl] acetate
CID 10761870
[(1S,2R,3R,7R,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
CID 11728018
[(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
(2-methoxycyclobutyl) acetate
CID 68941344
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1R,8S,8aS)-8-amino-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
CID 162863042
[(1R,2R)-2-chlorocyclobutyl] acetate
CID 54233991
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(3R,4R,5R,6R)-4,5,6-triacetyloxy-1-prop-2-ynylazepan-3-yl] acetate
CID 132917047

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate?
The IUPAC name of [(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate (CID 67707953) is [(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate.
What is the SMILES notation for [(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate?
The canonical SMILES for [(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate is CC(=O)O[C@@H]1[C@H]2[C@H](OC(C)=O)CC[C@@H](O)N2C[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate?
The InChIKey is RCFXBSMSEXETEE-KSTCHIGDSA-N. The full InChI is InChI=1S/C14H21NO7/c1-7(16)20-10-4-5-12(19)15-6-11(21-8(2)17)14(13(10)15)22-9(3)18/h10-14,19H,4-6H2,1-3H3/t10-,11-,12-,13-,14+/m1/s1.
What are the key properties of [(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate?
[(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate has a molecular weight of 315.32 g/mol, XLogP of -0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate is sourced from PubChem (CID 67707953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).