[(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

C17H27NO7 — CID 72702799

IUPAC[(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
SMILESCC(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12
InChIInChI=1S/C17H27NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15+,17-,18?/m0/s1
InChIKeyLQRKAEIDKZNCJO-BISWWHHVSA-N
MW357.40 g/mol
LogP0.26
Rot. Bonds6

About [(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

[(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate (PubChem CID 72702799) has the molecular formula C17H27NO7 and a molecular weight of 357.40 g/mol. Its IUPAC name is [(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate.

Molecular Properties

Compound Name[(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
PubChem CID72702799
Molecular FormulaC17H27NO7
Molecular Weight357.40 g/mol
Exact Mass357.18
IUPAC Name[(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
SMILESCC(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12
InChIInChI=1S/C17H27NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15+,17-,18?/m0/s1
InChIKeyLQRKAEIDKZNCJO-BISWWHHVSA-N
XLogP0.26
TPSA116.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
The IUPAC name of [(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate (CID 72702799) is [(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate.
What is the SMILES notation for [(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
The canonical SMILES for [(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate is CC(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12.
What is the InChIKey of [(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
The InChIKey is LQRKAEIDKZNCJO-BISWWHHVSA-N. The full InChI is InChI=1S/C17H27NO7/c1-10(2)17(22,11(3)19)16(21)24-9-13-5-7-18(23)8-6-14(15(13)18)25-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15+,17-,18?/m0/s1.
What are the key properties of [(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
[(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate has a molecular weight of 357.40 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate is sourced from PubChem (CID 72702799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).