methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate

C24H47FO4Si2 — CID 10073618

IUPACmethyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCF)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H47FO4Si2/c1-23(2,3)30(8,9)28-20-16-15-19(22(26)27-7)21(18(20)14-12-13-17-25)29-31(10,11)24(4,5)6/h15,18,20-21H,12-14,16-17H2,1-11H3/t18-,20+,21-/m0/s1
InChIKeySOBMQGAXSCNZBZ-TYPHKJRUSA-N
MW474.81 g/mol
LogP7.03
Rot. Bonds9

About methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate

methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate (PubChem CID 10073618) has the molecular formula C24H47FO4Si2 and a molecular weight of 474.81 g/mol. Its IUPAC name is methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate
PubChem CID10073618
Molecular FormulaC24H47FO4Si2
Molecular Weight474.81 g/mol
Exact Mass474.30
IUPAC Namemethyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCF)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C24H47FO4Si2/c1-23(2,3)30(8,9)28-20-16-15-19(22(26)27-7)21(18(20)14-12-13-17-25)29-31(10,11)24(4,5)6/h15,18,20-21H,12-14,16-17H2,1-11H3/t18-,20+,21-/m0/s1
InChIKeySOBMQGAXSCNZBZ-TYPHKJRUSA-N
XLogP7.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.81
LogP ≤ 57.03
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'}

Analyze methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate?
The IUPAC name of methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate (CID 10073618) is methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate?
The canonical SMILES for methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate is COC(=O)C1=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](CCCCF)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate?
The InChIKey is SOBMQGAXSCNZBZ-TYPHKJRUSA-N. The full InChI is InChI=1S/C24H47FO4Si2/c1-23(2,3)30(8,9)28-20-16-15-19(22(26)27-7)21(18(20)14-12-13-17-25)29-31(10,11)24(4,5)6/h15,18,20-21H,12-14,16-17H2,1-11H3/t18-,20+,21-/m0/s1.
What are the key properties of methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate?
methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate has a molecular weight of 474.81 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexene-1-carboxylate is sourced from PubChem (CID 10073618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).