methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate

C25H28O4Si — CID 166441716

IUPACmethyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate
SMILESCOC(=O)[C@]1(C#Cc2ccccc2)C=C(O[Si](C)(C)C(C)(C)C)c2ccccc2O1
InChIInChI=1S/C25H28O4Si/c1-24(2,3)30(5,6)29-22-18-25(23(26)27-4,17-16-19-12-8-7-9-13-19)28-21-15-11-10-14-20(21)22/h7-15,18H,1-6H3/t25-/m0/s1
InChIKeySFTRFPJPZMNELO-VWLOTQADSA-N
MW420.58 g/mol
LogP5.41
Rot. Bonds3

About methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate

methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate (PubChem CID 166441716) has the molecular formula C25H28O4Si and a molecular weight of 420.58 g/mol. Its IUPAC name is methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate
PubChem CID166441716
Molecular FormulaC25H28O4Si
Molecular Weight420.58 g/mol
Exact Mass420.18
IUPAC Namemethyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate
SMILESCOC(=O)[C@]1(C#Cc2ccccc2)C=C(O[Si](C)(C)C(C)(C)C)c2ccccc2O1
InChIInChI=1S/C25H28O4Si/c1-24(2,3)30(5,6)29-22-18-25(23(26)27-4,17-16-19-12-8-7-9-13-19)28-21-15-11-10-14-20(21)22/h7-15,18H,1-6H3/t25-/m0/s1
InChIKeySFTRFPJPZMNELO-VWLOTQADSA-N
XLogP5.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate?
The IUPAC name of methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate (CID 166441716) is methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate?
The canonical SMILES for methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate is COC(=O)[C@]1(C#Cc2ccccc2)C=C(O[Si](C)(C)C(C)(C)C)c2ccccc2O1.
What is the InChIKey of methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate?
The InChIKey is SFTRFPJPZMNELO-VWLOTQADSA-N. The full InChI is InChI=1S/C25H28O4Si/c1-24(2,3)30(5,6)29-22-18-25(23(26)27-4,17-16-19-12-8-7-9-13-19)28-21-15-11-10-14-20(21)22/h7-15,18H,1-6H3/t25-/m0/s1.
What are the key properties of methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate?
methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate has a molecular weight of 420.58 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-phenylethynyl)chromene-2-carboxylate is sourced from PubChem (CID 166441716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).