[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate

C21H33NO6 — CID 163059026

IUPAC[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate
SMILESC/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)(C(C)C)C(C)(C)O)[C@H]12
InChIInChI=1S/C21H33NO6/c1-7-14(4)18(23)28-16-9-11-22-10-8-15(17(16)22)12-27-19(24)21(26,13(2)3)20(5,6)25/h7-8,13,16-17,25-26H,9-12H2,1-6H3/b14-7-/t16-,17+,21-/m0/s1
InChIKeyYHPCSAOULAHGKY-MARZHUSPSA-N
MW395.50 g/mol
LogP1.58
Rot. Bonds7

About [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate

[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate (PubChem CID 163059026) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate.

Molecular Properties

Compound Name[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate
PubChem CID163059026
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Name[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate
SMILESC/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)(C(C)C)C(C)(C)O)[C@H]12
InChIInChI=1S/C21H33NO6/c1-7-14(4)18(23)28-16-9-11-22-10-8-15(17(16)22)12-27-19(24)21(26,13(2)3)20(5,6)25/h7-8,13,16-17,25-26H,9-12H2,1-6H3/b14-7-/t16-,17+,21-/m0/s1
InChIKeyYHPCSAOULAHGKY-MARZHUSPSA-N
XLogP1.58
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate?
The IUPAC name of [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate (CID 163059026) is [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate.
What is the SMILES notation for [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate?
The canonical SMILES for [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate is C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@@](O)(C(C)C)C(C)(C)O)[C@H]12.
What is the InChIKey of [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate?
The InChIKey is YHPCSAOULAHGKY-MARZHUSPSA-N. The full InChI is InChI=1S/C21H33NO6/c1-7-14(4)18(23)28-16-9-11-22-10-8-15(17(16)22)12-27-19(24)21(26,13(2)3)20(5,6)25/h7-8,13,16-17,25-26H,9-12H2,1-6H3/b14-7-/t16-,17+,21-/m0/s1.
What are the key properties of [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate?
[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate has a molecular weight of 395.50 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2,3-dihydroxy-3-methyl-2-propan-2-ylbutanoate is sourced from PubChem (CID 163059026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).