(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol

C22H29FO2Si — CID 67956101

IUPAC(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol
SMILESCC(C)(C)[Si](O[C@@H]1CC[C@H](O)[C@H](F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29FO2Si/c1-22(2,3)26(18-10-6-4-7-11-18,19-12-8-5-9-13-19)25-17-14-15-21(24)20(23)16-17/h4-13,17,20-21,24H,14-16H2,1-3H3/t17-,20-,21+/m1/s1
InChIKeyQHEMVGVETSMEDN-UIFIKXQLSA-N
MW372.56 g/mol
LogP3.81
Rot. Bonds4

About (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol

(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol (PubChem CID 67956101) has the molecular formula C22H29FO2Si and a molecular weight of 372.56 g/mol. Its IUPAC name is (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol
PubChem CID67956101
Molecular FormulaC22H29FO2Si
Molecular Weight372.56 g/mol
Exact Mass372.19
IUPAC Name(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol
SMILESCC(C)(C)[Si](O[C@@H]1CC[C@H](O)[C@H](F)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29FO2Si/c1-22(2,3)26(18-10-6-4-7-11-18,19-12-8-5-9-13-19)25-17-14-15-21(24)20(23)16-17/h4-13,17,20-21,24H,14-16H2,1-3H3/t17-,20-,21+/m1/s1
InChIKeyQHEMVGVETSMEDN-UIFIKXQLSA-N
XLogP3.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol?
The IUPAC name of (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol (CID 67956101) is (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol.
What is the SMILES notation for (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol?
The canonical SMILES for (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol is CC(C)(C)[Si](O[C@@H]1CC[C@H](O)[C@H](F)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol?
The InChIKey is QHEMVGVETSMEDN-UIFIKXQLSA-N. The full InChI is InChI=1S/C22H29FO2Si/c1-22(2,3)26(18-10-6-4-7-11-18,19-12-8-5-9-13-19)25-17-14-15-21(24)20(23)16-17/h4-13,17,20-21,24H,14-16H2,1-3H3/t17-,20-,21+/m1/s1.
What are the key properties of (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol?
(1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol has a molecular weight of 372.56 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-fluorocyclohexan-1-ol is sourced from PubChem (CID 67956101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).