3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone

C27H53N3O8Si3 — CID 135065849

IUPAC3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone
SMILESCC(C)(C)[Si](C)(C)OCC1OC(n2c(=O)[nH]c(=O)c(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H53N3O8Si3/c1-25(2,3)39(10,11)35-16-17-18(37-40(12,13)26(4,5)6)19(38-41(14,15)27(7,8)9)22(36-17)30-23(33)28-20(31)21(32)29-24(30)34/h17-19,22H,16H2,1-15H3,(H,28,31,33)(H,29,32,34)
InChIKeyQTNGXAVQZYJUAB-UHFFFAOYSA-N
MW631.99 g/mol
LogP4.29
Rot. Bonds8

About 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone

3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone (PubChem CID 135065849) has the molecular formula C27H53N3O8Si3 and a molecular weight of 631.99 g/mol. Its IUPAC name is 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone.

Molecular Properties

Compound Name3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone
PubChem CID135065849
Molecular FormulaC27H53N3O8Si3
Molecular Weight631.99 g/mol
Exact Mass631.31
IUPAC Name3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone
SMILESCC(C)(C)[Si](C)(C)OCC1OC(n2c(=O)[nH]c(=O)c(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H53N3O8Si3/c1-25(2,3)39(10,11)35-16-17-18(37-40(12,13)26(4,5)6)19(38-41(14,15)27(7,8)9)22(36-17)30-23(33)28-20(31)21(32)29-24(30)34/h17-19,22H,16H2,1-15H3,(H,28,31,33)(H,29,32,34)
InChIKeyQTNGXAVQZYJUAB-UHFFFAOYSA-N
XLogP4.29
TPSA141.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.99
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone?
The IUPAC name of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone (CID 135065849) is 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone.
What is the SMILES notation for 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone?
The canonical SMILES for 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone is CC(C)(C)[Si](C)(C)OCC1OC(n2c(=O)[nH]c(=O)c(=O)[nH]c2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone?
The InChIKey is QTNGXAVQZYJUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53N3O8Si3/c1-25(2,3)39(10,11)35-16-17-18(37-40(12,13)26(4,5)6)19(38-41(14,15)27(7,8)9)22(36-17)30-23(33)28-20(31)21(32)29-24(30)34/h17-19,22H,16H2,1-15H3,(H,28,31,33)(H,29,32,34).
What are the key properties of 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone?
3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone has a molecular weight of 631.99 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,3,5-triazepane-2,4,6,7-tetrone is sourced from PubChem (CID 135065849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).