methyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate

C15H30O4Si — CID 101160694

IUPACmethyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O4Si/c1-11(9-10-13(16)18-6)14(17)12(2)19-20(7,8)15(3,4)5/h9-12,14,17H,1-8H3/b10-9+/t11-,12-,14+/m0/s1
InChIKeyDMAVJTHRAKKLDI-BOWBEZPNSA-N
MW302.49 g/mol
LogP3.12
Rot. Bonds6

About methyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate

methyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate (PubChem CID 101160694) has the molecular formula C15H30O4Si and a molecular weight of 302.49 g/mol. Its IUPAC name is methyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate
PubChem CID101160694
Molecular FormulaC15H30O4Si
Molecular Weight302.49 g/mol
Exact Mass302.19
IUPAC Namemethyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate
SMILESCOC(=O)/C=C/[C@H](C)[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H30O4Si/c1-11(9-10-13(16)18-6)14(17)12(2)19-20(7,8)15(3,4)5/h9-12,14,17H,1-8H3/b10-9+/t11-,12-,14+/m0/s1
InChIKeyDMAVJTHRAKKLDI-BOWBEZPNSA-N
XLogP3.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate?
The IUPAC name of methyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate (CID 101160694) is methyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate.
What is the SMILES notation for methyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate?
The canonical SMILES for methyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate is COC(=O)/C=C/[C@H](C)[C@@H](O)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate?
The InChIKey is DMAVJTHRAKKLDI-BOWBEZPNSA-N. The full InChI is InChI=1S/C15H30O4Si/c1-11(9-10-13(16)18-6)14(17)12(2)19-20(7,8)15(3,4)5/h9-12,14,17H,1-8H3/b10-9+/t11-,12-,14+/m0/s1.
What are the key properties of methyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate?
methyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate has a molecular weight of 302.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhept-2-enoate is sourced from PubChem (CID 101160694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).