[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate

C22H33NO7 — CID 44559289

IUPAC[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate
SMILESC/C=C(\C)C(=O)O[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12)C(C)C
InChIInChI=1S/C22H33NO7/c1-7-14(4)20(25)29-15(5)22(27,13(2)3)21(26)28-12-17-8-10-23-11-9-18(19(17)23)30-16(6)24/h7-8,13,15,18-19,27H,9-12H2,1-6H3/b14-7+/t15-,18+,19+,22-/m0/s1
InChIKeyYYQUGDOAQAPTLK-PSNPPMOJSA-N
MW423.51 g/mol
LogP1.76
Rot. Bonds8

About [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate

[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate (PubChem CID 44559289) has the molecular formula C22H33NO7 and a molecular weight of 423.51 g/mol. Its IUPAC name is [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate.

Molecular Properties

Compound Name[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate
PubChem CID44559289
Molecular FormulaC22H33NO7
Molecular Weight423.51 g/mol
Exact Mass423.23
IUPAC Name[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate
SMILESC/C=C(\C)C(=O)O[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12)C(C)C
InChIInChI=1S/C22H33NO7/c1-7-14(4)20(25)29-15(5)22(27,13(2)3)21(26)28-12-17-8-10-23-11-9-18(19(17)23)30-16(6)24/h7-8,13,15,18-19,27H,9-12H2,1-6H3/b14-7+/t15-,18+,19+,22-/m0/s1
InChIKeyYYQUGDOAQAPTLK-PSNPPMOJSA-N
XLogP1.76
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate?
The IUPAC name of [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate (CID 44559289) is [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate.
What is the SMILES notation for [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate?
The canonical SMILES for [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate is C/C=C(\C)C(=O)O[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](OC(C)=O)[C@@H]12)C(C)C.
What is the InChIKey of [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate?
The InChIKey is YYQUGDOAQAPTLK-PSNPPMOJSA-N. The full InChI is InChI=1S/C22H33NO7/c1-7-14(4)20(25)29-15(5)22(27,13(2)3)21(26)28-12-17-8-10-23-11-9-18(19(17)23)30-16(6)24/h7-8,13,15,18-19,27H,9-12H2,1-6H3/b14-7+/t15-,18+,19+,22-/m0/s1.
What are the key properties of [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate?
[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate has a molecular weight of 423.51 g/mol, XLogP of 1.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-3-methyl-2-[(1S)-1-[(E)-2-methylbut-2-enoyl]oxyethyl]butanoate is sourced from PubChem (CID 44559289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).