ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate

C22H40O7Si — CID 59012154

IUPACethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1(O)CCC[C@@H](C[C@H](CC(C)=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H40O7Si/c1-8-27-20(25)13-17(24)15-22(26)11-9-10-18(28-22)14-19(12-16(2)23)29-30(6,7)21(3,4)5/h18-19,26H,8-15H2,1-7H3/t18-,19-,22?/m0/s1
InChIKeyRAZKVNSDBIMICA-NVPCEHRXSA-N
MW444.64 g/mol
LogP3.92
Rot. Bonds11

About ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate

ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate (PubChem CID 59012154) has the molecular formula C22H40O7Si and a molecular weight of 444.64 g/mol. Its IUPAC name is ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate
PubChem CID59012154
Molecular FormulaC22H40O7Si
Molecular Weight444.64 g/mol
Exact Mass444.25
IUPAC Nameethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1(O)CCC[C@@H](C[C@H](CC(C)=O)O[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C22H40O7Si/c1-8-27-20(25)13-17(24)15-22(26)11-9-10-18(28-22)14-19(12-16(2)23)29-30(6,7)21(3,4)5/h18-19,26H,8-15H2,1-7H3/t18-,19-,22?/m0/s1
InChIKeyRAZKVNSDBIMICA-NVPCEHRXSA-N
XLogP3.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11353518
ethyl (2R)-2-[(2S,4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-hydroxy-4-tri(propan-2-yl)silyloxyoxan-2-yl]propanoate
CID 11753319
dimethyl (5R,9S)-5,9-dihydroxy-3,11-dioxo-7-tri(propan-2-yl)silyloxytridecanedioate
CID 15162943
Methyl (5r)-5-[t-butyl(dimethyl)silyloxy]-3-oxodecanoate
CID 23241629
Methyl (5s)-5-[t-butyl(dimethyl)silyloxy]-3-oxodecanoate
CID 129750370
Methyl (5s)-5-{[t-butyl(dimethyl)silyl]-oxy}-3-oxohexadecanoate
CID 129759212
(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 132553530
methyl 2-[(4R,6R)-6-[(2S,4S,6S,8R)-9-[(4R,6S)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4,6,8-tetrahydroxynonyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 134878962
(4S,6S)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-one
CID 145864775
2-((2R,4S,6S)-6-((2S,4S)-2,4-bis(Methoxymethoxy)pentyl)-4-((tert-butyldimethylsilyl)oxy)tetrahydro-2H-pyran-2-yl)acetic acid
CID 145864779
methyl 2-[(2S,3S,4S,6R)-6-(2-hydroxyethyl)-3-methyl-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11222974
methyl 2-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-3,5-dimethyloxan-2-yl]acetate
CID 10449462

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate (CID 59012154) is ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate is CCOC(=O)CC(=O)CC1(O)CCC[C@@H](C[C@H](CC(C)=O)O[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate?
The InChIKey is RAZKVNSDBIMICA-NVPCEHRXSA-N. The full InChI is InChI=1S/C22H40O7Si/c1-8-27-20(25)13-17(24)15-22(26)11-9-10-18(28-22)14-19(12-16(2)23)29-30(6,7)21(3,4)5/h18-19,26H,8-15H2,1-7H3/t18-,19-,22?/m0/s1.
What are the key properties of ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate?
ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate has a molecular weight of 444.64 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6S)-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxopentyl]-2-hydroxyoxan-2-yl]-3-oxobutanoate is sourced from PubChem (CID 59012154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).