[(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate

C26H46O5Si2 — CID 25146470

IUPAC[(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate
SMILESCCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCOC(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O5Si2/c1-12-21(27)23(31-33(10,11)26(5,6)7)22(30-32(8,9)25(2,3)4)18-19-29-24(28)20-16-14-13-15-17-20/h13-17,22-23H,12,18-19H2,1-11H3/t22-,23-/m0/s1
InChIKeySSFOKTQRZOSRDB-GOTSBHOMSA-N
MW494.82 g/mol
LogP6.99
Rot. Bonds11

About [(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate

[(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate (PubChem CID 25146470) has the molecular formula C26H46O5Si2 and a molecular weight of 494.82 g/mol. Its IUPAC name is [(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate.

Molecular Properties

Compound Name[(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate
PubChem CID25146470
Molecular FormulaC26H46O5Si2
Molecular Weight494.82 g/mol
Exact Mass494.29
IUPAC Name[(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate
SMILESCCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCOC(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H46O5Si2/c1-12-21(27)23(31-33(10,11)26(5,6)7)22(30-32(8,9)25(2,3)4)18-19-29-24(28)20-16-14-13-15-17-20/h13-17,22-23H,12,18-19H2,1-11H3/t22-,23-/m0/s1
InChIKeySSFOKTQRZOSRDB-GOTSBHOMSA-N
XLogP6.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.82
LogP ≤ 56.99
H-Bond Donors ≤ 50
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 [(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate?
The IUPAC name of [(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate (CID 25146470) is [(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate.
What is the SMILES notation for [(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate?
The canonical SMILES for [(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate is CCC(=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CCOC(=O)c1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate?
The InChIKey is SSFOKTQRZOSRDB-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H46O5Si2/c1-12-21(27)23(31-33(10,11)26(5,6)7)22(30-32(8,9)25(2,3)4)18-19-29-24(28)20-16-14-13-15-17-20/h13-17,22-23H,12,18-19H2,1-11H3/t22-,23-/m0/s1.
What are the key properties of [(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate?
[(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate has a molecular weight of 494.82 g/mol, XLogP of 6.99, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-oxoheptyl] benzoate is sourced from PubChem (CID 25146470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).