methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate

C16H32O4Si — CID 11723324

IUPACmethyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate
SMILESCOC(=O)C/C=C(\C)[C@@H](C)[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O4Si/c1-12(9-10-15(18)19-6)13(2)14(17)11-20-21(7,8)16(3,4)5/h9,13-14,17H,10-11H2,1-8H3/b12-9+/t13-,14-/m1/s1
InChIKeyICDMKMSTHYPURD-DBLGQFABSA-N
MW316.51 g/mol
LogP3.51
Rot. Bonds7

About methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate

methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate (PubChem CID 11723324) has the molecular formula C16H32O4Si and a molecular weight of 316.51 g/mol. Its IUPAC name is methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate.

Molecular Properties

Compound Namemethyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate
PubChem CID11723324
Molecular FormulaC16H32O4Si
Molecular Weight316.51 g/mol
Exact Mass316.21
IUPAC Namemethyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate
SMILESCOC(=O)C/C=C(\C)[C@@H](C)[C@H](O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O4Si/c1-12(9-10-15(18)19-6)13(2)14(17)11-20-21(7,8)16(3,4)5/h9,13-14,17H,10-11H2,1-8H3/b12-9+/t13-,14-/m1/s1
InChIKeyICDMKMSTHYPURD-DBLGQFABSA-N
XLogP3.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate?
The IUPAC name of methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate (CID 11723324) is methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate.
What is the SMILES notation for methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate?
The canonical SMILES for methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate is COC(=O)C/C=C(\C)[C@@H](C)[C@H](O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate?
The InChIKey is ICDMKMSTHYPURD-DBLGQFABSA-N. The full InChI is InChI=1S/C16H32O4Si/c1-12(9-10-15(18)19-6)13(2)14(17)11-20-21(7,8)16(3,4)5/h9,13-14,17H,10-11H2,1-8H3/b12-9+/t13-,14-/m1/s1.
What are the key properties of methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate?
methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate has a molecular weight of 316.51 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5R,6S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4,5-dimethylhept-3-enoate is sourced from PubChem (CID 11723324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).