methyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate

C17H34O5S2Si — CID 101152614

IUPACmethyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate
SMILESCOC(=O)C[C@H](O)C[C@H](CC1SCCCS1)OCOCC[Si](C)(C)C
InChIInChI=1S/C17H34O5S2Si/c1-20-16(19)11-14(18)10-15(12-17-23-7-5-8-24-17)22-13-21-6-9-25(2,3)4/h14-15,17-18H,5-13H2,1-4H3/t14-,15-/m1/s1
InChIKeyYCQGGUBTPJHRQL-HUUCEWRRSA-N
MW410.67 g/mol
LogP3.58
Rot. Bonds12

About methyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate

methyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate (PubChem CID 101152614) has the molecular formula C17H34O5S2Si and a molecular weight of 410.67 g/mol. Its IUPAC name is methyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate.

Molecular Properties

Compound Namemethyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate
PubChem CID101152614
Molecular FormulaC17H34O5S2Si
Molecular Weight410.67 g/mol
Exact Mass410.16
IUPAC Namemethyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate
SMILESCOC(=O)C[C@H](O)C[C@H](CC1SCCCS1)OCOCC[Si](C)(C)C
InChIInChI=1S/C17H34O5S2Si/c1-20-16(19)11-14(18)10-15(12-17-23-7-5-8-24-17)22-13-21-6-9-25(2,3)4/h14-15,17-18H,5-13H2,1-4H3/t14-,15-/m1/s1
InChIKeyYCQGGUBTPJHRQL-HUUCEWRRSA-N
XLogP3.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.67
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,5R)-6-(1,3-dithian-2-yl)-3,5-dihydroxyhexanoate
CID 11380479

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate?
The IUPAC name of methyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate (CID 101152614) is methyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate.
What is the SMILES notation for methyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate?
The canonical SMILES for methyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate is COC(=O)C[C@H](O)C[C@H](CC1SCCCS1)OCOCC[Si](C)(C)C.
What is the InChIKey of methyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate?
The InChIKey is YCQGGUBTPJHRQL-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H34O5S2Si/c1-20-16(19)11-14(18)10-15(12-17-23-7-5-8-24-17)22-13-21-6-9-25(2,3)4/h14-15,17-18H,5-13H2,1-4H3/t14-,15-/m1/s1.
What are the key properties of methyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate?
methyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate has a molecular weight of 410.67 g/mol, XLogP of 3.58, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-6-(1,3-dithian-2-yl)-3-hydroxy-5-(2-trimethylsilylethoxymethoxy)hexanoate is sourced from PubChem (CID 101152614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).