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

C14H21NO7 — CID 134881134

IUPAC[(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)OC1CCN2C[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C14H21NO7/c1-7(16)20-11-4-5-15-6-10(19)13(21-8(2)17)14(12(11)15)22-9(3)18/h10-14,19H,4-6H2,1-3H3/t10-,11?,12+,13+,14+/m0/s1
InChIKeyNGSUJVDVFFKUMM-ZOGNZRORSA-N
MW315.32 g/mol
LogP-0.77
Rot. Bonds3

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

[(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (PubChem CID 134881134) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is [(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.

Molecular Properties

Compound Name[(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
PubChem CID134881134
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name[(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)OC1CCN2C[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C14H21NO7/c1-7(16)20-11-4-5-15-6-10(19)13(21-8(2)17)14(12(11)15)22-9(3)18/h10-14,19H,4-6H2,1-3H3/t10-,11?,12+,13+,14+/m0/s1
InChIKeyNGSUJVDVFFKUMM-ZOGNZRORSA-N
XLogP-0.77
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 ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

Celgosivir
CID 60734
[(1S,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
CID 11822669
1,6,7,8-Indolizinetetrol, octahydro-, tetraacetate (ester), (1S,6S,7R,8R,8aR)-
CID 102072919
Celgosivir Hydrochloride
CID 3033824
(5R,6S,7R,8R,8aR)-6,7,8-trihydroxy-5-octyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
CID 46900335
(3,7-Dihydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl) propanoate
CID 123970916
(1,7,8-Trihydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl) butanoate
CID 500054
1,6,7-Indolizinetriol, octahydro-8-methoxy-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10488362
6,7,8-Indolizinetriol, octahydro-1-methoxy-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10536147
1,6,7,8-Indolizinetetrol, octahydro-, tetraacetate (ester), 1S-(1alpha,6alpha,7beta,8beta,8abeta)-
CID 10594492
1,6,7,8-Indolizinetetrol, octahydro-, 1,7,8-triacetate, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 10958018
Propanoic acid, 2,2-dimethyl-, octahydro-7,8-dihydroxy-1,6-indolizinediyl ester, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
CID 23238428

Frequently Asked Questions

What is the IUPAC name of [(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The IUPAC name of [(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (CID 134881134) is [(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.
What is the SMILES notation for [(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The canonical SMILES for [(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is CC(=O)OC1CCN2C[C@H](O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The InChIKey is NGSUJVDVFFKUMM-ZOGNZRORSA-N. The full InChI is InChI=1S/C14H21NO7/c1-7(16)20-11-4-5-15-6-10(19)13(21-8(2)17)14(12(11)15)22-9(3)18/h10-14,19H,4-6H2,1-3H3/t10-,11?,12+,13+,14+/m0/s1.
What are the key properties of [(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
[(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate has a molecular weight of 315.32 g/mol, XLogP of -0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is sourced from PubChem (CID 134881134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).