[(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate

C26H34N2O5Si — CID 131718355

IUPAC[(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2ccc(CO[Si](C)(C)C(C)(C)C)cc2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C26H34N2O5Si/c1-17(29)32-24-23(20-13-18(15-27)9-10-21(20)33-26(24,5)6)28-12-11-19(14-22(28)30)16-31-34(7,8)25(2,3)4/h9-14,23-24H,16H2,1-8H3/t23-,24+/m1/s1
InChIKeyFXEQWKJFTASACH-RPWUZVMVSA-N
MW482.65 g/mol
LogP4.93
Rot. Bonds5

About [(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate

[(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate (PubChem CID 131718355) has the molecular formula C26H34N2O5Si and a molecular weight of 482.65 g/mol. Its IUPAC name is [(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
PubChem CID131718355
Molecular FormulaC26H34N2O5Si
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC Name[(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](n2ccc(CO[Si](C)(C)C(C)(C)C)cc2=O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C26H34N2O5Si/c1-17(29)32-24-23(20-13-18(15-27)9-10-21(20)33-26(24,5)6)28-12-11-19(14-22(28)30)16-31-34(7,8)25(2,3)4/h9-14,23-24H,16H2,1-8H3/t23-,24+/m1/s1
InChIKeyFXEQWKJFTASACH-RPWUZVMVSA-N
XLogP4.93
TPSA90.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[6-cyano-4-[4-(1-hydroxyethyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19092596
[6-cyano-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19092524
[1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-oxo-4-pyridinyl] acetate
CID 22122800
[2,2-dimethyl-4-[4-(2-nitrooxyethyl)-2-oxo-1-pyridinyl]-6-(trifluoromethyl)-3,4-dihydrochromen-3-yl] acetate
CID 67821401
ethyl 1-[(3R,4S)-6-cyano-2,2-dimethyl-3-methylsulfonyloxy-3,4-dihydrochromen-4-yl]-2-oxopyridine-4-carboxylate
CID 54459221
[6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19982657
5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethyl)-3,4-dihydrochromen-4-yl]pyridin-2-one
CID 139649498
(3S,4R)-4-[4-(1,4-dihydroxybutyl)-2-oxo-1-pyridinyl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 67821288
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(1-oxoisoquinolin-2-yl)-3,4-dihydrochromene-6-carbonitrile
CID 14511072
[3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]-2,3-dimethylbutan-2-yl] dihydrogen phosphite
CID 156824509
[4-[acetamido(acetyl)amino]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19021578
2-[[(3R,4R)-6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-3,4-dihydrochromen-3-yl]oxy]ethyl dihydrogen phosphate
CID 166057795

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The IUPAC name of [(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate (CID 131718355) is [(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The canonical SMILES for [(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate is CC(=O)O[C@H]1[C@H](n2ccc(CO[Si](C)(C)C(C)(C)C)cc2=O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of [(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The InChIKey is FXEQWKJFTASACH-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H34N2O5Si/c1-17(29)32-24-23(20-13-18(15-27)9-10-21(20)33-26(24,5)6)28-12-11-19(14-22(28)30)16-31-34(7,8)25(2,3)4/h9-14,23-24H,16H2,1-8H3/t23-,24+/m1/s1.
What are the key properties of [(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
[(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate has a molecular weight of 482.65 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-1-pyridinyl]-6-cyano-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 131718355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).