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

C18H25NO10 — CID 11292922

IUPAC[(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-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)CN21
InChIInChI=1S/C18H25NO10/c1-8(20)25-7-13-16(27-10(3)22)18(29-12(5)24)15-17(28-11(4)23)14(6-19(13)15)26-9(2)21/h13-18H,6-7H2,1-5H3/t13-,14+,15-,16-,17-,18-/m1/s1
InChIKeyRFWOWHQEXKRYHZ-SISKNIMQSA-N
MW415.40 g/mol
LogP-0.66
Rot. Bonds6

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

[(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate (PubChem CID 11292922) has the molecular formula C18H25NO10 and a molecular weight of 415.40 g/mol. Its IUPAC name is [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate
PubChem CID11292922
Molecular FormulaC18H25NO10
Molecular Weight415.40 g/mol
Exact Mass415.15
IUPAC Name[(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-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)CN21
InChIInChI=1S/C18H25NO10/c1-8(20)25-7-13-16(27-10(3)22)18(29-12(5)24)15-17(28-11(4)23)14(6-19(13)15)26-9(2)21/h13-18H,6-7H2,1-5H3/t13-,14+,15-,16-,17-,18-/m1/s1
InChIKeyRFWOWHQEXKRYHZ-SISKNIMQSA-N
XLogP-0.66
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 5-0.66
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,6S,7S,8R)-1,2,6,7-tetraacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate with MolForge

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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
[(2R,5S)-3,4-diacetyloxy-1-methyl-5-[[(2R,5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl]pyrrolidin-2-yl]methyl acetate
CID 134969788
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
tert-butyl (3R,3aR,6R)-3-acetyloxy-6-butoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 68345102
1,2,6-trimethoxy-3-(methoxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 169615045
1,2,6-tris[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172518077
[(2S,3S,4R)-4-[(2R,3R)-1-acetyl-3-acetyloxypyrrolidin-2-yl]-2,3,4-triacetyloxybutyl] acetate
CID 10575900
[(2R,3R)-2,3-diacetyloxy-3-[(1S,4R,5S,6R)-5-acetyloxy-7-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-4-yl]propyl] acetate
CID 10669637

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The IUPAC name of [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate (CID 11292922) is [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The canonical SMILES for [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-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)CN21.
What is the InChIKey of [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
The InChIKey is RFWOWHQEXKRYHZ-SISKNIMQSA-N. The full InChI is InChI=1S/C18H25NO10/c1-8(20)25-7-13-16(27-10(3)22)18(29-12(5)24)15-17(28-11(4)23)14(6-19(13)15)26-9(2)21/h13-18H,6-7H2,1-5H3/t13-,14+,15-,16-,17-,18-/m1/s1.
What are the key properties of [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate?
[(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate has a molecular weight of 415.40 g/mol, XLogP of -0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,6S,7S,8R)-1,2,6,7-tetraacetyloxy-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl acetate is sourced from PubChem (CID 11292922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).