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

C16H27NO6 — CID 162420647

IUPAC[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
SMILESCO[C@H](C)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)C
InChIInChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16?,17?/m1/s1
InChIKeyQSTHEUSPIBEICI-YGYDXHTPSA-N
MW329.39 g/mol
LogP0.34
Rot. Bonds6

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

[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate (PubChem CID 162420647) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate.

Molecular Properties

Compound Name[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
PubChem CID162420647
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
SMILESCO[C@H](C)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)C
InChIInChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16?,17?/m1/s1
InChIKeyQSTHEUSPIBEICI-YGYDXHTPSA-N
XLogP0.34
TPSA99.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate?
The IUPAC name of [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate (CID 162420647) is [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate.
What is the SMILES notation for [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate?
The canonical SMILES for [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate is CO[C@H](C)C(O)(C(=O)OCC1=CC[N+]2([O-])CC[C@H](O)[C@@H]12)C(C)C.
What is the InChIKey of [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate?
The InChIKey is QSTHEUSPIBEICI-YGYDXHTPSA-N. The full InChI is InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16?,17?/m1/s1.
What are the key properties of [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate?
[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate has a molecular weight of 329.39 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate is sourced from PubChem (CID 162420647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).