[(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol

C23H47FO3Si2 — CID 10388895

IUPAC[(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(CO)=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCF
InChIInChI=1S/C23H47FO3Si2/c1-22(2,3)28(7,8)26-20-15-14-18(17-25)21(19(20)13-11-12-16-24)27-29(9,10)23(4,5)6/h14,19-21,25H,11-13,15-17H2,1-10H3/t19-,20+,21+/m0/s1
InChIKeyNHRHZGSTBIVZBF-PWRODBHTSA-N
MW446.80 g/mol
LogP6.85
Rot. Bonds9

About [(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol

[(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol (PubChem CID 10388895) has the molecular formula C23H47FO3Si2 and a molecular weight of 446.80 g/mol. Its IUPAC name is [(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol.

Molecular Properties

Compound Name[(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol
PubChem CID10388895
Molecular FormulaC23H47FO3Si2
Molecular Weight446.80 g/mol
Exact Mass446.30
IUPAC Name[(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C(CO)=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCF
InChIInChI=1S/C23H47FO3Si2/c1-22(2,3)28(7,8)26-20-15-14-18(17-25)21(19(20)13-11-12-16-24)27-29(9,10)23(4,5)6/h14,19-21,25H,11-13,15-17H2,1-10H3/t19-,20+,21+/m0/s1
InChIKeyNHRHZGSTBIVZBF-PWRODBHTSA-N
XLogP6.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.80
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol?
The IUPAC name of [(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol (CID 10388895) is [(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol.
What is the SMILES notation for [(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol?
The canonical SMILES for [(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol is CC(C)(C)[Si](C)(C)O[C@@H]1C(CO)=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCCF.
What is the InChIKey of [(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol?
The InChIKey is NHRHZGSTBIVZBF-PWRODBHTSA-N. The full InChI is InChI=1S/C23H47FO3Si2/c1-22(2,3)28(7,8)26-20-15-14-18(17-25)21(19(20)13-11-12-16-24)27-29(9,10)23(4,5)6/h14,19-21,25H,11-13,15-17H2,1-10H3/t19-,20+,21+/m0/s1.
What are the key properties of [(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol?
[(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol has a molecular weight of 446.80 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-5-(4-fluorobutyl)cyclohexen-1-yl]methanol is sourced from PubChem (CID 10388895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).