methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate

C25H50O4Si2 — CID 10917685

IUPACmethyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate
SMILESCCCCC1=C(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)OC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O4Si2/c1-15-16-17-19-18(2)20(28-30(11,12)23(3,4)5)25(9,22(26)27-10)21(19)29-31(13,14)24(6,7)8/h20-21H,15-17H2,1-14H3/t20-,21+,25+/m0/s1
InChIKeyANTIOXWFACVSMA-BPYKYCOYSA-N
MW470.84 g/mol
LogP7.47
Rot. Bonds8

About methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate

methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate (PubChem CID 10917685) has the molecular formula C25H50O4Si2 and a molecular weight of 470.84 g/mol. Its IUPAC name is methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate
PubChem CID10917685
Molecular FormulaC25H50O4Si2
Molecular Weight470.84 g/mol
Exact Mass470.32
IUPAC Namemethyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate
SMILESCCCCC1=C(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)OC)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O4Si2/c1-15-16-17-19-18(2)20(28-30(11,12)23(3,4)5)25(9,22(26)27-10)21(19)29-31(13,14)24(6,7)8/h20-21H,15-17H2,1-14H3/t20-,21+,25+/m0/s1
InChIKeyANTIOXWFACVSMA-BPYKYCOYSA-N
XLogP7.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.84
LogP ≤ 57.47
H-Bond Donors ≤ 50
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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Launch Full Analysis

Related Compounds

Diethyl 4-[tert-butyl(dimethyl)silyl]-5-oxo-1,3,4,6-tetrahydropentalene-2,2-dicarboxylate
CID 10407433
Ethyl 1,4-dimethyl-7-triethylsilyloxycyclohept-3-ene-1-carboxylate
CID 10925446
methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 101050724
methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate
CID 134918902
methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 134983704
Methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate
CID 174060515
ethyl (E,3R,7R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2,4-trimethyldodec-4-enoate
CID 10554180
ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,2,4-trimethyl-3-trimethylsilyloxydodec-4-enoate
CID 10601002
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate
CID 10958772
(1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carbaldehyde
CID 11224467
methyl (1S,2R)-3-butyl-2-[tert-butyl(dimethyl)silyl]oxy-1,4-dimethyl-5-oxocyclopent-3-ene-1-carboxylate
CID 15460074
methyl (3S,4S,5S,8S,10S,11S,12E,14S)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methoxy-4,6,6,8,10,12,14,16-octamethyl-7-oxoheptadeca-12,15-dienoate
CID 52951214

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate (CID 10917685) is methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate is CCCCC1=C(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(C(=O)OC)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate?
The InChIKey is ANTIOXWFACVSMA-BPYKYCOYSA-N. The full InChI is InChI=1S/C25H50O4Si2/c1-15-16-17-19-18(2)20(28-30(11,12)23(3,4)5)25(9,22(26)27-10)21(19)29-31(13,14)24(6,7)8/h20-21H,15-17H2,1-14H3/t20-,21+,25+/m0/s1.
What are the key properties of methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate?
methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate has a molecular weight of 470.84 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 10917685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).