methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate

C16H34O4Si — CID 11174590

IUPACmethyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate
SMILESCC[C@H](C)[C@@H](O)C[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H34O4Si/c1-9-12(2)14(17)10-13(11-15(18)19-6)20-21(7,8)16(3,4)5/h12-14,17H,9-11H2,1-8H3/t12-,13-,14-/m0/s1
InChIKeyPPGUOIFNIAVMKI-IHRRRGAJSA-N
MW318.53 g/mol
LogP3.74
Rot. Bonds8

About methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate

methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate (PubChem CID 11174590) has the molecular formula C16H34O4Si and a molecular weight of 318.53 g/mol. Its IUPAC name is methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate.

Molecular Properties

Compound Namemethyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate
PubChem CID11174590
Molecular FormulaC16H34O4Si
Molecular Weight318.53 g/mol
Exact Mass318.22
IUPAC Namemethyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate
SMILESCC[C@H](C)[C@@H](O)C[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H34O4Si/c1-9-12(2)14(17)10-13(11-15(18)19-6)20-21(7,8)16(3,4)5/h12-14,17H,9-11H2,1-8H3/t12-,13-,14-/m0/s1
InChIKeyPPGUOIFNIAVMKI-IHRRRGAJSA-N
XLogP3.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.53
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate?
The IUPAC name of methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate (CID 11174590) is methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate.
What is the SMILES notation for methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate?
The canonical SMILES for methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate is CC[C@H](C)[C@@H](O)C[C@@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate?
The InChIKey is PPGUOIFNIAVMKI-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H34O4Si/c1-9-12(2)14(17)10-13(11-15(18)19-6)20-21(7,8)16(3,4)5/h12-14,17H,9-11H2,1-8H3/t12-,13-,14-/m0/s1.
What are the key properties of methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate?
methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate has a molecular weight of 318.53 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-6-methyloctanoate is sourced from PubChem (CID 11174590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).