methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate

C19H36O7Si — CID 46189514

IUPACmethyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OC(C)(C)OC[C@@H]1O
InChIInChI=1S/C19H36O7Si/c1-18(2,3)27(7,8)26-14(10-9-11-15(21)23-6)16(22)17-13(20)12-24-19(4,5)25-17/h9,11,13-14,16-17,20,22H,10,12H2,1-8H3/b11-9+/t13-,14-,16+,17-/m0/s1
InChIKeyVRWPEAVUZGXOMD-WLDLBGHHSA-N
MW404.58 g/mol
LogP2.37
Rot. Bonds7

About methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate

methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate (PubChem CID 46189514) has the molecular formula C19H36O7Si and a molecular weight of 404.58 g/mol. Its IUPAC name is methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
PubChem CID46189514
Molecular FormulaC19H36O7Si
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Namemethyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate
SMILESCOC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OC(C)(C)OC[C@@H]1O
InChIInChI=1S/C19H36O7Si/c1-18(2,3)27(7,8)26-14(10-9-11-15(21)23-6)16(22)17-13(20)12-24-19(4,5)25-17/h9,11,13-14,16-17,20,22H,10,12H2,1-8H3/b11-9+/t13-,14-,16+,17-/m0/s1
InChIKeyVRWPEAVUZGXOMD-WLDLBGHHSA-N
XLogP2.37
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate?
The IUPAC name of methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate (CID 46189514) is methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate.
What is the SMILES notation for methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate?
The canonical SMILES for methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate is COC(=O)/C=C/C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H]1OC(C)(C)OC[C@@H]1O.
What is the InChIKey of methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate?
The InChIKey is VRWPEAVUZGXOMD-WLDLBGHHSA-N. The full InChI is InChI=1S/C19H36O7Si/c1-18(2,3)27(7,8)26-14(10-9-11-15(21)23-6)16(22)17-13(20)12-24-19(4,5)25-17/h9,11,13-14,16-17,20,22H,10,12H2,1-8H3/b11-9+/t13-,14-,16+,17-/m0/s1.
What are the key properties of methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate?
methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate has a molecular weight of 404.58 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-6-[(4S,5S)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]hex-2-enoate is sourced from PubChem (CID 46189514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).