benzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate

C26H39NO4Si — CID 46894260

IUPACbenzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate
SMILESC=CC[C@@]1(C(O)C=C)C=CC[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H39NO4Si/c1-8-17-26(23(28)9-2)18-13-16-22(20-31-32(6,7)25(3,4)5)27(26)24(29)30-19-21-14-11-10-12-15-21/h8-15,18,22-23,28H,1-2,16-17,19-20H2,3-7H3/t22-,23?,26+/m1/s1
InChIKeyATVJGUUAORGKJX-SATOSQONSA-N
MW457.69 g/mol
LogP5.84
Rot. Bonds9

About benzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate

benzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate (PubChem CID 46894260) has the molecular formula C26H39NO4Si and a molecular weight of 457.69 g/mol. Its IUPAC name is benzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate
PubChem CID46894260
Molecular FormulaC26H39NO4Si
Molecular Weight457.69 g/mol
Exact Mass457.26
IUPAC Namebenzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate
SMILESC=CC[C@@]1(C(O)C=C)C=CC[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C26H39NO4Si/c1-8-17-26(23(28)9-2)18-13-16-22(20-31-32(6,7)25(3,4)5)27(26)24(29)30-19-21-14-11-10-12-15-21/h8-15,18,22-23,28H,1-2,16-17,19-20H2,3-7H3/t22-,23?,26+/m1/s1
InChIKeyATVJGUUAORGKJX-SATOSQONSA-N
XLogP5.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.69
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-azaspiro[2.4]heptane-5-carboxylate
CID 171372709
1-O-benzyl 2-O-methyl (2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793123
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1-carboxylate
CID 52915467
benzyl (3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyanopiperazine-1-carboxylate
CID 140869942
3-O-benzyl 1-O-ethyl (5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxopyrrolidine-1,3-dicarboxylate
CID 10410733
benzyl (2R,3R,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1S,2S)-2-hydroxy-1-(methoxymethoxy)but-3-enyl]-4-(methoxymethoxy)pyrrolidine-1-carboxylate
CID 164682216
benzyl (4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxo-1,3-oxazolidine-3-carboxylate
CID 102150396
2,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-phenylmethoxypyrrolidine-1-carboxylic acid
CID 123486303
benzyl (2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxo-6-[3-tri(propan-2-yl)silyloxypropyl]-2,3-dihydropyridine-1-carboxylate
CID 46894526
dibenzyl 5-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]piperidine-1,3-dicarboxylate
CID 177236675
benzyl (3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-hydroxy-7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11846416
benzyl 4-(1-hydroxyethyl)-5-oxo-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 139725978

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate?
The IUPAC name of benzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate (CID 46894260) is benzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate.
What is the SMILES notation for benzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate?
The canonical SMILES for benzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate is C=CC[C@@]1(C(O)C=C)C=CC[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate?
The InChIKey is ATVJGUUAORGKJX-SATOSQONSA-N. The full InChI is InChI=1S/C26H39NO4Si/c1-8-17-26(23(28)9-2)18-13-16-22(20-31-32(6,7)25(3,4)5)27(26)24(29)30-19-21-14-11-10-12-15-21/h8-15,18,22-23,28H,1-2,16-17,19-20H2,3-7H3/t22-,23?,26+/m1/s1.
What are the key properties of benzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate?
benzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate has a molecular weight of 457.69 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,6S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(1-hydroxyprop-2-enyl)-6-prop-2-enyl-2,3-dihydropyridine-1-carboxylate is sourced from PubChem (CID 46894260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).