5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol

C30H48N2O4Si2 — CID 70836586

IUPAC5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol
SMILESCc1nc(OCC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)nc(C)c1-c1cccc2c1C(O)=C2
InChIInChI=1S/C30H48N2O4Si2/c1-20-26(24-15-13-14-23-16-25(33)27(23)24)21(2)32-28(31-20)34-17-22(18-35-37(9,10)29(3,4)5)19-36-38(11,12)30(6,7)8/h13-16,22,33H,17-19H2,1-12H3
InChIKeyMGJIZMQOCFHKCB-UHFFFAOYSA-N
MW556.90 g/mol
LogP8.17
Rot. Bonds10

About 5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol

5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol (PubChem CID 70836586) has the molecular formula C30H48N2O4Si2 and a molecular weight of 556.90 g/mol. Its IUPAC name is 5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol.

Molecular Properties

Compound Name5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol
PubChem CID70836586
Molecular FormulaC30H48N2O4Si2
Molecular Weight556.90 g/mol
Exact Mass556.32
IUPAC Name5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol
SMILESCc1nc(OCC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)nc(C)c1-c1cccc2c1C(O)=C2
InChIInChI=1S/C30H48N2O4Si2/c1-20-26(24-15-13-14-23-16-25(33)27(23)24)21(2)32-28(31-20)34-17-22(18-35-37(9,10)29(3,4)5)19-36-38(11,12)30(6,7)8/h13-16,22,33H,17-19H2,1-12H3
InChIKeyMGJIZMQOCFHKCB-UHFFFAOYSA-N
XLogP8.17
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.90
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol?
The IUPAC name of 5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol (CID 70836586) is 5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol.
What is the SMILES notation for 5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol?
The canonical SMILES for 5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol is Cc1nc(OCC(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)nc(C)c1-c1cccc2c1C(O)=C2.
What is the InChIKey of 5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol?
The InChIKey is MGJIZMQOCFHKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N2O4Si2/c1-20-26(24-15-13-14-23-16-25(33)27(23)24)21(2)32-28(31-20)34-17-22(18-35-37(9,10)29(3,4)5)19-36-38(11,12)30(6,7)8/h13-16,22,33H,17-19H2,1-12H3.
What are the key properties of 5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol?
5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol has a molecular weight of 556.90 g/mol, XLogP of 8.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]propoxy]-4,6-dimethylpyrimidin-5-yl]bicyclo[4.2.0]octa-1(6),2,4,7-tetraen-7-ol is sourced from PubChem (CID 70836586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).