ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate

C22H38O5Si — CID 101231628

IUPACethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate
SMILESCCOC(=O)c1c(C(C)(C)C)oc(=O)c(C)c1CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O5Si/c1-11-25-20(24)17-16(13-12-14-26-28(9,10)22(6,7)8)15(2)19(23)27-18(17)21(3,4)5/h11-14H2,1-10H3
InChIKeyNTOYJCPWIYQCOS-UHFFFAOYSA-N
MW410.63 g/mol
LogP5.38
Rot. Bonds7

About ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate

ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate (PubChem CID 101231628) has the molecular formula C22H38O5Si and a molecular weight of 410.63 g/mol. Its IUPAC name is ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate
PubChem CID101231628
Molecular FormulaC22H38O5Si
Molecular Weight410.63 g/mol
Exact Mass410.25
IUPAC Nameethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate
SMILESCCOC(=O)c1c(C(C)(C)C)oc(=O)c(C)c1CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H38O5Si/c1-11-25-20(24)17-16(13-12-14-26-28(9,10)22(6,7)8)15(2)19(23)27-18(17)21(3,4)5/h11-14H2,1-10H3
InChIKeyNTOYJCPWIYQCOS-UHFFFAOYSA-N
XLogP5.38
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.63
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,4Z)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-(2-methoxy-2-oxoethylidene)-2,3-dihydropyran-2-yl]ethyl 2,2-dimethylpropanoate
CID 138969564
6-Tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-3-methylpyran-2-one
CID 164685593
Ethyl 5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-methyl-4-methylidenefuran-3-carboxylate
CID 177509408
ethyl (E)-2-butyl-3-trimethylsilyloxyoct-2-enoate
CID 177514781

Frequently Asked Questions

What is the IUPAC name of ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate?
The IUPAC name of ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate (CID 101231628) is ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate.
What is the SMILES notation for ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate?
The canonical SMILES for ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate is CCOC(=O)c1c(C(C)(C)C)oc(=O)c(C)c1CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate?
The InChIKey is NTOYJCPWIYQCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5Si/c1-11-25-20(24)17-16(13-12-14-26-28(9,10)22(6,7)8)15(2)19(23)27-18(17)21(3,4)5/h11-14H2,1-10H3.
What are the key properties of ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate?
ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate has a molecular weight of 410.63 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-tert-butyl-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-methyl-6-oxopyran-3-carboxylate is sourced from PubChem (CID 101231628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).