methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate

C21H38O4Si — CID 158026162

About methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate

methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate (PubChem CID 158026162) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate
• PubChem CID: 158026162
• Molecular Formula: C21H38O4Si
• Molecular Weight: 382.62 g/mol
• Exact Mass: 382.25
• IUPAC Name: methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate
• SMILES: C=C[C@H](C)[C@@H]1O[C@H](C/C=C\C(=O)OC)[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H38O4Si/c1-10-15(2)20-18(25-26(8,9)21(4,5)6)14-16(3)17(24-20)12-11-13-19(22)23-7/h10-11,13,15-18,20H,1,12,14H2,2-9H3/b13-11-/t15-,16+,17+,18-,20-/m0/s1
• InChIKey: DLHDYQALJOHZNG-RJWDDFTFSA-N
• XLogP: 5.11
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate?

The IUPAC name of methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate (CID 158026162) is methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate.

What is the SMILES notation for methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate?

The canonical SMILES for methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate is C=C[C@H](C)[C@@H]1O[C@H](C/C=C\C(=O)OC)[C@H](C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate?

The InChIKey is DLHDYQALJOHZNG-RJWDDFTFSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-10-15(2)20-18(25-26(8,9)21(4,5)6)14-16(3)17(24-20)12-11-13-19(22)23-7/h10-11,13,15-18,20H,1,12,14H2,2-9H3/b13-11-/t15-,16+,17+,18-,20-/m0/s1.

What are the key properties of methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate?

methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate has a molecular weight of 382.62 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-4-[(2R,3R,5S,6S)-6-[(2S)-but-3-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-3-methyloxan-2-yl]but-2-enoate is sourced from PubChem (CID 158026162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).