[(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate

C12H21NO6 — CID 10356016

IUPAC[(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate
SMILESCCCC(=O)O[C@H]1CN2[C@@H]([C@@H](O)[C@H](O)[C@H]2CO)[C@@H]1O
InChIInChI=1S/C12H21NO6/c1-2-3-8(15)19-7-4-13-6(5-14)10(16)12(18)9(13)11(7)17/h6-7,9-12,14,16-18H,2-5H2,1H3/t6-,7+,9-,10-,11-,12-/m1/s1
InChIKeyLHYCOPHDNSMUBY-NEKWJRAQSA-N
MW275.30 g/mol
LogP-2.16
Rot. Bonds4

About [(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate

[(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate (PubChem CID 10356016) has the molecular formula C12H21NO6 and a molecular weight of 275.30 g/mol. Its IUPAC name is [(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate.

Molecular Properties

Compound Name[(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate
PubChem CID10356016
Molecular FormulaC12H21NO6
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Name[(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate
SMILESCCCC(=O)O[C@H]1CN2[C@@H]([C@@H](O)[C@H](O)[C@H]2CO)[C@@H]1O
InChIInChI=1S/C12H21NO6/c1-2-3-8(15)19-7-4-13-6(5-14)10(16)12(18)9(13)11(7)17/h6-7,9-12,14,16-18H,2-5H2,1H3/t6-,7+,9-,10-,11-,12-/m1/s1
InChIKeyLHYCOPHDNSMUBY-NEKWJRAQSA-N
XLogP-2.16
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 5-2.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate?
The IUPAC name of [(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) is [(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate.
What is the SMILES notation for [(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate?
The canonical SMILES for [(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate is CCCC(=O)O[C@H]1CN2[C@@H]([C@@H](O)[C@H](O)[C@H]2CO)[C@@H]1O.
What is the InChIKey of [(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate?
The InChIKey is LHYCOPHDNSMUBY-NEKWJRAQSA-N. The full InChI is InChI=1S/C12H21NO6/c1-2-3-8(15)19-7-4-13-6(5-14)10(16)12(18)9(13)11(7)17/h6-7,9-12,14,16-18H,2-5H2,1H3/t6-,7+,9-,10-,11-,12-/m1/s1.
What are the key properties of [(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate?
[(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate has a molecular weight of 275.30 g/mol, XLogP of -2.16, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6R,7R,8S)-1,6,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-2-yl] butanoate is sourced from PubChem (CID 10356016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).