[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid

C24H33NO4Si — CID 69013646

IUPAC[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid
SMILESCC(C)(C)[Si](O[C@@H]1CC[C@H](CO)C[C@H]1NC(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H33NO4Si/c1-24(2,3)30(19-10-6-4-7-11-19,20-12-8-5-9-13-20)29-22-15-14-18(17-26)16-21(22)25-23(27)28/h4-13,18,21-22,25-26H,14-17H2,1-3H3,(H,27,28)/t18-,21+,22+/m0/s1
InChIKeyDWTZZLAESPMTNG-VLCRHTCISA-N
MW427.62 g/mol
LogP3.36
Rot. Bonds6

About [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid

[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid (PubChem CID 69013646) has the molecular formula C24H33NO4Si and a molecular weight of 427.62 g/mol. Its IUPAC name is [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid
PubChem CID69013646
Molecular FormulaC24H33NO4Si
Molecular Weight427.62 g/mol
Exact Mass427.22
IUPAC Name[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid
SMILESCC(C)(C)[Si](O[C@@H]1CC[C@H](CO)C[C@H]1NC(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H33NO4Si/c1-24(2,3)30(19-10-6-4-7-11-19,20-12-8-5-9-13-20)29-22-15-14-18(17-26)16-21(22)25-23(27)28/h4-13,18,21-22,25-26H,14-17H2,1-3H3,(H,27,28)/t18-,21+,22+/m0/s1
InChIKeyDWTZZLAESPMTNG-VLCRHTCISA-N
XLogP3.36
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.62
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid?
The IUPAC name of [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid (CID 69013646) is [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid is CC(C)(C)[Si](O[C@@H]1CC[C@H](CO)C[C@H]1NC(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid?
The InChIKey is DWTZZLAESPMTNG-VLCRHTCISA-N. The full InChI is InChI=1S/C24H33NO4Si/c1-24(2,3)30(19-10-6-4-7-11-19,20-12-8-5-9-13-20)29-22-15-14-18(17-26)16-21(22)25-23(27)28/h4-13,18,21-22,25-26H,14-17H2,1-3H3,(H,27,28)/t18-,21+,22+/m0/s1.
What are the key properties of [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid?
[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid has a molecular weight of 427.62 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(hydroxymethyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 69013646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).