methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate

C26H52O6Si2 — CID 10649555

IUPACmethyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate
SMILESCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O
InChIInChI=1S/C26H52O6Si2/c1-18(17-27)22(32-34(14,15)25(6,7)8)19(2)23(29)26(9,10)20(16-21(28)30-11)31-33(12,13)24(3,4)5/h17-20,22H,16H2,1-15H3/t18-,19+,20-,22-/m0/s1
InChIKeyPUYRXZPARWRARI-IIZPIQPGSA-N
MW516.87 g/mol
LogP6.40
Rot. Bonds12

About methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate

methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate (PubChem CID 10649555) has the molecular formula C26H52O6Si2 and a molecular weight of 516.87 g/mol. Its IUPAC name is methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate.

Molecular Properties

Compound Namemethyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate
PubChem CID10649555
Molecular FormulaC26H52O6Si2
Molecular Weight516.87 g/mol
Exact Mass516.33
IUPAC Namemethyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate
SMILESCOC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O
InChIInChI=1S/C26H52O6Si2/c1-18(17-27)22(32-34(14,15)25(6,7)8)19(2)23(29)26(9,10)20(16-21(28)30-11)31-33(12,13)24(3,4)5/h17-20,22H,16H2,1-15H3/t18-,19+,20-,22-/m0/s1
InChIKeyPUYRXZPARWRARI-IIZPIQPGSA-N
XLogP6.40
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.87
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate?
The IUPAC name of methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate (CID 10649555) is methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate.
What is the SMILES notation for methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate?
The canonical SMILES for methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate is COC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=O.
What is the InChIKey of methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate?
The InChIKey is PUYRXZPARWRARI-IIZPIQPGSA-N. The full InChI is InChI=1S/C26H52O6Si2/c1-18(17-27)22(32-34(14,15)25(6,7)8)19(2)23(29)26(9,10)20(16-21(28)30-11)31-33(12,13)24(3,4)5/h17-20,22H,16H2,1-15H3/t18-,19+,20-,22-/m0/s1.
What are the key properties of methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate?
methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate has a molecular weight of 516.87 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R,7S,8R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5,9-dioxononanoate is sourced from PubChem (CID 10649555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).