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

C14H20FNO6 — CID 134934374

IUPAC[(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)OC1CCN2C[C@H](F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C14H20FNO6/c1-7(17)20-11-4-5-16-6-10(15)13(21-8(2)18)14(12(11)16)22-9(3)19/h10-14H,4-6H2,1-3H3/t10-,11?,12+,13+,14+/m0/s1
InChIKeyLOXAOYYAUJHCIS-ZOGNZRORSA-N
MW317.31 g/mol
LogP0.21
Rot. Bonds3

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

[(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (PubChem CID 134934374) has the molecular formula C14H20FNO6 and a molecular weight of 317.31 g/mol. Its IUPAC name is [(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.

Molecular Properties

Compound Name[(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
PubChem CID134934374
Molecular FormulaC14H20FNO6
Molecular Weight317.31 g/mol
Exact Mass317.13
IUPAC Name[(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
SMILESCC(=O)OC1CCN2C[C@H](F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12
InChIInChI=1S/C14H20FNO6/c1-7(17)20-11-4-5-16-6-10(15)13(21-8(2)18)14(12(11)16)22-9(3)19/h10-14H,4-6H2,1-3H3/t10-,11?,12+,13+,14+/m0/s1
InChIKeyLOXAOYYAUJHCIS-ZOGNZRORSA-N
XLogP0.21
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
CID 13308893
(1R,8aS)-octahydroindolizin-1-yl acetate
CID 163010677
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
6-O-Acetyl castanospermine
CID 363391
(1-Acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl) acetate
CID 13308888
[(1S,2R,6S,7R,8R,8aR)-1,6,7,8-tetraacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
CID 23249088
[(6S,7R,8R,8aR)-7,8-diacetyloxy-6-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
CID 134881134
[(1R,2R,8R,8aR)-1,2-diacetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
CID 135053770
[(1S,6S,7S,8R,8aR)-6,8-diacetyloxy-7-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
CID 21579521

Frequently Asked Questions

What is the IUPAC name of [(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The IUPAC name of [(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate (CID 134934374) is [(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate.
What is the SMILES notation for [(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The canonical SMILES for [(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is CC(=O)OC1CCN2C[C@H](F)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]12.
What is the InChIKey of [(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
The InChIKey is LOXAOYYAUJHCIS-ZOGNZRORSA-N. The full InChI is InChI=1S/C14H20FNO6/c1-7(17)20-11-4-5-16-6-10(15)13(21-8(2)18)14(12(11)16)22-9(3)19/h10-14H,4-6H2,1-3H3/t10-,11?,12+,13+,14+/m0/s1.
What are the key properties of [(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate?
[(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate has a molecular weight of 317.31 g/mol, XLogP of 0.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S,8R,8aR)-7,8-diacetyloxy-6-fluoro-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate is sourced from PubChem (CID 134934374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).