trimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate

C29H58O6Si3 — CID 91751607

IUPACtrimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate
SMILESCCCCC[C@@H](/C=C/[C@H]1OC(O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C29H58O6Si3/c1-11-12-15-18-24(33-36(2,3)4)21-22-26-25(27(23-29(31)32-26)34-37(5,6)7)19-16-13-14-17-20-28(30)35-38(8,9)10/h13,16,21-22,24-27,29,31H,11-12,14-15,17-20,23H2,1-10H3/b16-13-,22-21+/t24-,25+,26+,27-,29?/m0/s1
InChIKeyIPOAFSHHUOPOBE-QSARZFJDSA-N
MW587.04 g/mol
LogP7.78
Rot. Bonds17

About trimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate

trimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate (PubChem CID 91751607) has the molecular formula C29H58O6Si3 and a molecular weight of 587.04 g/mol. Its IUPAC name is trimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate.

Molecular Properties

Compound Nametrimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate
PubChem CID91751607
Molecular FormulaC29H58O6Si3
Molecular Weight587.04 g/mol
Exact Mass586.35
IUPAC Nametrimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate
SMILESCCCCC[C@@H](/C=C/[C@H]1OC(O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C29H58O6Si3/c1-11-12-15-18-24(33-36(2,3)4)21-22-26-25(27(23-29(31)32-26)34-37(5,6)7)19-16-13-14-17-20-28(30)35-38(8,9)10/h13,16,21-22,24-27,29,31H,11-12,14-15,17-20,23H2,1-10H3/b16-13-,22-21+/t24-,25+,26+,27-,29?/m0/s1
InChIKeyIPOAFSHHUOPOBE-QSARZFJDSA-N
XLogP7.78
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.04
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate?
The IUPAC name of trimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate (CID 91751607) is trimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate.
What is the SMILES notation for trimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate?
The canonical SMILES for trimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate is CCCCC[C@@H](/C=C/[C@H]1OC(O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate?
The InChIKey is IPOAFSHHUOPOBE-QSARZFJDSA-N. The full InChI is InChI=1S/C29H58O6Si3/c1-11-12-15-18-24(33-36(2,3)4)21-22-26-25(27(23-29(31)32-26)34-37(5,6)7)19-16-13-14-17-20-28(30)35-38(8,9)10/h13,16,21-22,24-27,29,31H,11-12,14-15,17-20,23H2,1-10H3/b16-13-,22-21+/t24-,25+,26+,27-,29?/m0/s1.
What are the key properties of trimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate?
trimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate has a molecular weight of 587.04 g/mol, XLogP of 7.78, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl (Z)-7-[(2R,3R,4S)-6-hydroxy-4-trimethylsilyloxy-2-[(E,3S)-3-trimethylsilyloxyoct-1-enyl]oxan-3-yl]hept-5-enoate is sourced from PubChem (CID 91751607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).