ethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate

C30H61N3O7Si3 — CID 59330596

IUPACethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)c1ncn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C30H61N3O7Si3/c1-17-36-23(35)18-21(34)26-31-20-33(32-26)27-25(40-43(15,16)30(8,9)10)24(39-42(13,14)29(5,6)7)22(38-27)19-37-41(11,12)28(2,3)4/h20-22,24-25,27,34H,17-19H2,1-16H3/t21?,22-,24?,25+,27-/m1/s1
InChIKeyOGPPFWMXJUOPTR-RTJJEUGTSA-N
MW660.09 g/mol
LogP6.96
Rot. Bonds12

About ethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate

ethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate (PubChem CID 59330596) has the molecular formula C30H61N3O7Si3 and a molecular weight of 660.09 g/mol. Its IUPAC name is ethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate
PubChem CID59330596
Molecular FormulaC30H61N3O7Si3
Molecular Weight660.09 g/mol
Exact Mass659.38
IUPAC Nameethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)c1ncn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)n1
InChIInChI=1S/C30H61N3O7Si3/c1-17-36-23(35)18-21(34)26-31-20-33(32-26)27-25(40-43(15,16)30(8,9)10)24(39-42(13,14)29(5,6)7)22(38-27)19-37-41(11,12)28(2,3)4/h20-22,24-25,27,34H,17-19H2,1-16H3/t21?,22-,24?,25+,27-/m1/s1
InChIKeyOGPPFWMXJUOPTR-RTJJEUGTSA-N
XLogP6.96
TPSA114.16 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.09
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate?
The IUPAC name of ethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate (CID 59330596) is ethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate is CCOC(=O)CC(O)c1ncn([C@@H]2O[C@H](CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)[C@@H]2O[Si](C)(C)C(C)(C)C)n1.
What is the InChIKey of ethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate?
The InChIKey is OGPPFWMXJUOPTR-RTJJEUGTSA-N. The full InChI is InChI=1S/C30H61N3O7Si3/c1-17-36-23(35)18-21(34)26-31-20-33(32-26)27-25(40-43(15,16)30(8,9)10)24(39-42(13,14)29(5,6)7)22(38-27)19-37-41(11,12)28(2,3)4/h20-22,24-25,27,34H,17-19H2,1-16H3/t21?,22-,24?,25+,27-/m1/s1.
What are the key properties of ethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate?
ethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate has a molecular weight of 660.09 g/mol, XLogP of 6.96, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[(2R,3S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-1,2,4-triazol-3-yl]-3-hydroxypropanoate is sourced from PubChem (CID 59330596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).