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

C26H47NO6Si2 — CID 91747609

IUPAC[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
SMILESC/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O[Si](C)(C)C)(C(C)C)[C@H](C)O[Si](C)(C)C)[C@H]12
InChIInChI=1S/C26H47NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12-13,18,20,22-23H,14-17H2,1-11H3/b19-12-/t20-,22-,23+,26-/m0/s1
InChIKeyUXBJGYOBHYRFLG-JDGAFWAESA-N
MW525.84 g/mol
LogP4.91
Rot. Bonds11

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

[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate (PubChem CID 91747609) has the molecular formula C26H47NO6Si2 and a molecular weight of 525.84 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 (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate.

Molecular Properties

Compound Name[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
PubChem CID91747609
Molecular FormulaC26H47NO6Si2
Molecular Weight525.84 g/mol
Exact Mass525.29
IUPAC Name[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate
SMILESC/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O[Si](C)(C)C)(C(C)C)[C@H](C)O[Si](C)(C)C)[C@H]12
InChIInChI=1S/C26H47NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12-13,18,20,22-23H,14-17H2,1-11H3/b19-12-/t20-,22-,23+,26-/m0/s1
InChIKeyUXBJGYOBHYRFLG-JDGAFWAESA-N
XLogP4.91
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.84
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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(1S,7aR)-7-[({(2S)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoyl}oxy)methyl]-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl (2Z)-2-methylbut-2-enoate
CID 6321388

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 (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate?
The IUPAC name of [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate (CID 91747609) is [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate.
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 (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate?
The canonical SMILES for [(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate is C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O[Si](C)(C)C)(C(C)C)[C@H](C)O[Si](C)(C)C)[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 (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate?
The InChIKey is UXBJGYOBHYRFLG-JDGAFWAESA-N. The full InChI is InChI=1S/C26H47NO6Si2/c1-12-19(4)24(28)31-22-14-16-27-15-13-21(23(22)27)17-30-25(29)26(18(2)3,33-35(9,10)11)20(5)32-34(6,7)8/h12-13,18,20,22-23H,14-17H2,1-11H3/b19-12-/t20-,22-,23+,26-/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 (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate?
[(7S,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate has a molecular weight of 525.84 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 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 (2S,3S)-2-propan-2-yl-2,3-bis(trimethylsilyloxy)butanoate is sourced from PubChem (CID 91747609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).