methyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate

C23H48O5Si4 — CID 177423218

IUPACmethyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate
SMILESCCOC(=O)C=CC1C(C(=O)OC)[Si]([Si](C)(C)C)([Si](C)(C)C)[C@@]1(O[Si](C)(C)C)C(C)(C)C
InChIInChI=1S/C23H48O5Si4/c1-15-27-19(24)17-16-18-20(21(25)26-5)32(30(9,10)11,31(12,13)14)23(18,22(2,3)4)28-29(6,7)8/h16-18,20H,15H2,1-14H3/t18?,20?,23-/m1/s1
InChIKeyABFVFHYJZFJKLL-KXNZUKPASA-N
MW516.98 g/mol
LogP5.74
Rot. Bonds8

About methyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate

methyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate (PubChem CID 177423218) has the molecular formula C23H48O5Si4 and a molecular weight of 516.98 g/mol. Its IUPAC name is methyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate
PubChem CID177423218
Molecular FormulaC23H48O5Si4
Molecular Weight516.98 g/mol
Exact Mass516.26
IUPAC Namemethyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate
SMILESCCOC(=O)C=CC1C(C(=O)OC)[Si]([Si](C)(C)C)([Si](C)(C)C)[C@@]1(O[Si](C)(C)C)C(C)(C)C
InChIInChI=1S/C23H48O5Si4/c1-15-27-19(24)17-16-18-20(21(25)26-5)32(30(9,10)11,31(12,13)14)23(18,22(2,3)4)28-29(6,7)8/h16-18,20H,15H2,1-14H3/t18?,20?,23-/m1/s1
InChIKeyABFVFHYJZFJKLL-KXNZUKPASA-N
XLogP5.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.98
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E) Ethyl-3-(2'-tertbutyl-3'-ethoxycarbonyl-2'-(1",1"-bistrimethylsilyl-2",2",2"-trimethyldisilanyl)cyclop-1'-yl)-prop-2-enoate
CID 139038320
ethyl (2S,3R,4R)-4-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate
CID 101486299
ethyl (1S,2R,3R)-2-[bis(trimethylsilyl)-trimethylsilyloxysilyl]-2-tert-butyl-3-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
CID 101486300

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate?
The IUPAC name of methyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate (CID 177423218) is methyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate.
What is the SMILES notation for methyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate?
The canonical SMILES for methyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate is CCOC(=O)C=CC1C(C(=O)OC)[Si]([Si](C)(C)C)([Si](C)(C)C)[C@@]1(O[Si](C)(C)C)C(C)(C)C.
What is the InChIKey of methyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate?
The InChIKey is ABFVFHYJZFJKLL-KXNZUKPASA-N. The full InChI is InChI=1S/C23H48O5Si4/c1-15-27-19(24)17-16-18-20(21(25)26-5)32(30(9,10)11,31(12,13)14)23(18,22(2,3)4)28-29(6,7)8/h16-18,20H,15H2,1-14H3/t18?,20?,23-/m1/s1.
What are the key properties of methyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate?
methyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate has a molecular weight of 516.98 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-tert-butyl-3-(3-ethoxy-3-oxoprop-1-enyl)-1,1-bis(trimethylsilyl)-4-trimethylsilyloxysiletane-2-carboxylate is sourced from PubChem (CID 177423218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).