methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate

C21H36O4Si — CID 102146553

IUPACmethyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate
SMILESC=C1C[C@@H](/C=C/C)O[C@@H](C/C(C)=C/C(=O)OC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O4Si/c1-10-11-17-14-16(3)20(25-26(8,9)21(4,5)6)18(24-17)12-15(2)13-19(22)23-7/h10-11,13,17-18,20H,3,12,14H2,1-2,4-9H3/b11-10+,15-13+/t17-,18+,20-/m1/s1
InChIKeyUOONOWWLFTUIIM-AUSLKWQGSA-N
MW380.60 g/mol
LogP5.18
Rot. Bonds6

About methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate

methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate (PubChem CID 102146553) has the molecular formula C21H36O4Si and a molecular weight of 380.60 g/mol. Its IUPAC name is methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate
PubChem CID102146553
Molecular FormulaC21H36O4Si
Molecular Weight380.60 g/mol
Exact Mass380.24
IUPAC Namemethyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate
SMILESC=C1C[C@@H](/C=C/C)O[C@@H](C/C(C)=C/C(=O)OC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H36O4Si/c1-10-11-17-14-16(3)20(25-26(8,9)21(4,5)6)18(24-17)12-15(2)13-19(22)23-7/h10-11,13,17-18,20H,3,12,14H2,1-2,4-9H3/b11-10+,15-13+/t17-,18+,20-/m1/s1
InChIKeyUOONOWWLFTUIIM-AUSLKWQGSA-N
XLogP5.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate (CID 102146553) is methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate is C=C1C[C@@H](/C=C/C)O[C@@H](C/C(C)=C/C(=O)OC)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate?
The InChIKey is UOONOWWLFTUIIM-AUSLKWQGSA-N. The full InChI is InChI=1S/C21H36O4Si/c1-10-11-17-14-16(3)20(25-26(8,9)21(4,5)6)18(24-17)12-15(2)13-19(22)23-7/h10-11,13,17-18,20H,3,12,14H2,1-2,4-9H3/b11-10+,15-13+/t17-,18+,20-/m1/s1.
What are the key properties of methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate?
methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate has a molecular weight of 380.60 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 102146553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).