methyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate

C22H44O4Si — CID 101092613

IUPACmethyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
SMILESCCC(C)OCCCCC[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C22H44O4Si/c1-9-17(2)25-16-12-10-11-13-18-14-15-19(20(18)21(23)24-6)26-27(7,8)22(3,4)5/h17-20H,9-16H2,1-8H3/t17?,18-,19-,20+/m0/s1
InChIKeyWHCIIZNINNKUHN-SEBOWIOWSA-N
MW400.68 g/mol
LogP5.95
Rot. Bonds11

About methyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate

methyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate (PubChem CID 101092613) has the molecular formula C22H44O4Si and a molecular weight of 400.68 g/mol. Its IUPAC name is methyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
PubChem CID101092613
Molecular FormulaC22H44O4Si
Molecular Weight400.68 g/mol
Exact Mass400.30
IUPAC Namemethyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
SMILESCCC(C)OCCCCC[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C22H44O4Si/c1-9-17(2)25-16-12-10-11-13-18-14-15-19(20(18)21(23)24-6)26-27(7,8)22(3,4)5/h17-20H,9-16H2,1-8H3/t17?,18-,19-,20+/m0/s1
InChIKeyWHCIIZNINNKUHN-SEBOWIOWSA-N
XLogP5.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.68
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate (CID 101092613) is methyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate is CCC(C)OCCCCC[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate?
The InChIKey is WHCIIZNINNKUHN-SEBOWIOWSA-N. The full InChI is InChI=1S/C22H44O4Si/c1-9-17(2)25-16-12-10-11-13-18-14-15-19(20(18)21(23)24-6)26-27(7,8)22(3,4)5/h17-20H,9-16H2,1-8H3/t17?,18-,19-,20+/m0/s1.
What are the key properties of methyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate?
methyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate has a molecular weight of 400.68 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-2-(5-butan-2-yloxypentyl)-5-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate is sourced from PubChem (CID 101092613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).