[(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate

C16H23NO8 — CID 11428271

IUPAC[(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)CCN21
InChIInChI=1S/C16H23NO8/c1-8(18)22-7-12-15(24-10(3)20)16(25-11(4)21)14-13(23-9(2)19)5-6-17(12)14/h12-16H,5-7H2,1-4H3/t12-,13+,14-,15-,16+/m1/s1
InChIKeyMHBFJGSNXYALFS-JKJDWNRSSA-N
MW357.36 g/mol
LogP-0.20
Rot. Bonds5

About [(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate

[(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate (PubChem CID 11428271) has the molecular formula C16H23NO8 and a molecular weight of 357.36 g/mol. Its IUPAC name is [(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
PubChem CID11428271
Molecular FormulaC16H23NO8
Molecular Weight357.36 g/mol
Exact Mass357.14
IUPAC Name[(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)CCN21
InChIInChI=1S/C16H23NO8/c1-8(18)22-7-12-15(24-10(3)20)16(25-11(4)21)14-13(23-9(2)19)5-6-17(12)14/h12-16H,5-7H2,1-4H3/t12-,13+,14-,15-,16+/m1/s1
InChIKeyMHBFJGSNXYALFS-JKJDWNRSSA-N
XLogP-0.20
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1H-Pyrrolizine-1,2,7-triol, 3-(fluoromethyl)hexahydro-, triacetate (ester), 1R-(1alpha,2beta,3alpha,7beta,7aalpha)-
CID 97545954
1H-Pyrrolizine-1,2,7-triol, hexahydro-3-(hydroxymethyl)-, 1,2,7-triacetate, 1R-(1alpha,2beta,3alpha,7beta,7aalpha)-
CID 97545961
1H-Pyrrolizine-1,2,7-triol, 3-(diethylamino)methylhexahydro-, triacetate (ester), 1R-(1alpha,2beta,3alpha,7beta,7aalpha)-
CID 165430162
[(5S,6R,7R,8R)-6,7-diacetyloxy-5-(fluoromethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
CID 134934722
3,7,7a-triepi-Casuarine pentaacetate
CID 139069223
[(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate
CID 10356016
[(3S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
CID 67340955
[(3S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
CID 67340957
2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethyl acetate
CID 68571430
(6R,7R,7aR)-6,7-dibutoxy-5-(butoxymethyl)-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 70833310
1,2,6-trimethoxy-3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169615045
[(1R,5R,6R,7R,8R)-6,7-diacetyloxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] acetate
CID 10958017

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The IUPAC name of [(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate (CID 11428271) is [(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The canonical SMILES for [(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate is CC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2[C@@H](OC(C)=O)CCN21.
What is the InChIKey of [(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The InChIKey is MHBFJGSNXYALFS-JKJDWNRSSA-N. The full InChI is InChI=1S/C16H23NO8/c1-8(18)22-7-12-15(24-10(3)20)16(25-11(4)21)14-13(23-9(2)19)5-6-17(12)14/h12-16H,5-7H2,1-4H3/t12-,13+,14-,15-,16+/m1/s1.
What are the key properties of [(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
[(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate has a molecular weight of 357.36 g/mol, XLogP of -0.20, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,7S,8R)-1,2,7-triacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate is sourced from PubChem (CID 11428271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).