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

C19H27NO10 — CID 56930089

IUPAC[(1R,2R,3R,5S,6S,7S,8R)-1,2,6,7-tetraacetyloxy-5-methyl-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)[C@@H](OC(C)=O)[C@H](C)N21
InChIInChI=1S/C19H27NO10/c1-8-16(27-10(3)22)18(29-12(5)24)15-19(30-13(6)25)17(28-11(4)23)14(20(8)15)7-26-9(2)21/h8,14-19H,7H2,1-6H3/t8-,14+,15+,16-,17+,18-,19+/m0/s1
InChIKeyBPUFKNMCIKPHKB-RCRPQGHCSA-N
MW429.42 g/mol
LogP-0.27
Rot. Bonds6

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

[(1R,2R,3R,5S,6S,7S,8R)-1,2,6,7-tetraacetyloxy-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate (PubChem CID 56930089) has the molecular formula C19H27NO10 and a molecular weight of 429.42 g/mol. Its IUPAC name is [(1R,2R,3R,5S,6S,7S,8R)-1,2,6,7-tetraacetyloxy-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3R,5S,6S,7S,8R)-1,2,6,7-tetraacetyloxy-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
PubChem CID56930089
Molecular FormulaC19H27NO10
Molecular Weight429.42 g/mol
Exact Mass429.16
IUPAC Name[(1R,2R,3R,5S,6S,7S,8R)-1,2,6,7-tetraacetyloxy-5-methyl-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)[C@@H](OC(C)=O)[C@H](C)N21
InChIInChI=1S/C19H27NO10/c1-8-16(27-10(3)22)18(29-12(5)24)15-19(30-13(6)25)17(28-11(4)23)14(20(8)15)7-26-9(2)21/h8,14-19H,7H2,1-6H3/t8-,14+,15+,16-,17+,18-,19+/m0/s1
InChIKeyBPUFKNMCIKPHKB-RCRPQGHCSA-N
XLogP-0.27
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,5S,6S,7S,8R)-1,2,6,7-tetraacetyloxy-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The IUPAC name of [(1R,2R,3R,5S,6S,7S,8R)-1,2,6,7-tetraacetyloxy-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate (CID 56930089) is [(1R,2R,3R,5S,6S,7S,8R)-1,2,6,7-tetraacetyloxy-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,3R,5S,6S,7S,8R)-1,2,6,7-tetraacetyloxy-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The canonical SMILES for [(1R,2R,3R,5S,6S,7S,8R)-1,2,6,7-tetraacetyloxy-5-methyl-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)[C@@H](OC(C)=O)[C@H](C)N21.
What is the InChIKey of [(1R,2R,3R,5S,6S,7S,8R)-1,2,6,7-tetraacetyloxy-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The InChIKey is BPUFKNMCIKPHKB-RCRPQGHCSA-N. The full InChI is InChI=1S/C19H27NO10/c1-8-16(27-10(3)22)18(29-12(5)24)15-19(30-13(6)25)17(28-11(4)23)14(20(8)15)7-26-9(2)21/h8,14-19H,7H2,1-6H3/t8-,14+,15+,16-,17+,18-,19+/m0/s1.
What are the key properties of [(1R,2R,3R,5S,6S,7S,8R)-1,2,6,7-tetraacetyloxy-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
[(1R,2R,3R,5S,6S,7S,8R)-1,2,6,7-tetraacetyloxy-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate has a molecular weight of 429.42 g/mol, XLogP of -0.27, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,5S,6S,7S,8R)-1,2,6,7-tetraacetyloxy-5-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate is sourced from PubChem (CID 56930089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).