methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate

C20H44O5Si2 — CID 87974430

IUPACmethyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate
SMILESCOC(=O)CCCC(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H44O5Si2/c1-19(2,3)26(8,9)24-16(13-12-14-18(22)23-7)17(15-21)25-27(10,11)20(4,5)6/h16-17,21H,12-15H2,1-11H3
InChIKeyOBCLEAJFVVRXQA-UHFFFAOYSA-N
MW420.74 g/mol
LogP5.10
Rot. Bonds10

About methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate

methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate (PubChem CID 87974430) has the molecular formula C20H44O5Si2 and a molecular weight of 420.74 g/mol. Its IUPAC name is methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate
PubChem CID87974430
Molecular FormulaC20H44O5Si2
Molecular Weight420.74 g/mol
Exact Mass420.27
IUPAC Namemethyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate
SMILESCOC(=O)CCCC(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H44O5Si2/c1-19(2,3)26(8,9)24-16(13-12-14-18(22)23-7)17(15-21)25-27(10,11)20(4,5)6/h16-17,21H,12-15H2,1-11H3
InChIKeyOBCLEAJFVVRXQA-UHFFFAOYSA-N
XLogP5.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.74
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate?
The IUPAC name of methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate (CID 87974430) is methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate.
What is the SMILES notation for methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate?
The canonical SMILES for methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate is COC(=O)CCCC(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate?
The InChIKey is OBCLEAJFVVRXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44O5Si2/c1-19(2,3)26(8,9)24-16(13-12-14-18(22)23-7)17(15-21)25-27(10,11)20(4,5)6/h16-17,21H,12-15H2,1-11H3.
What are the key properties of methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate?
methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate has a molecular weight of 420.74 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxyheptanoate is sourced from PubChem (CID 87974430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).