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

C29H41NO4Si — CID 87981204

IUPAC[(1R,2R,5S)-1-tert-butyl-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid
SMILESCC(C)(C)[C@]1(NC(=O)O)C[C@@H](CC=O)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H41NO4Si/c1-27(2,3)29(30-26(32)33)21-22(19-20-31)17-18-25(29)34-35(28(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,20,22,25,30H,17-19,21H2,1-6H3,(H,32,33)/t22-,25-,29+/m1/s1
InChIKeySETXHDXDFZFZRN-QZANCMGBSA-N
MW495.74 g/mol
LogP5.37
Rot. Bonds7

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

[(1R,2R,5S)-1-tert-butyl-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid (PubChem CID 87981204) has the molecular formula C29H41NO4Si and a molecular weight of 495.74 g/mol. Its IUPAC name is [(1R,2R,5S)-1-tert-butyl-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2R,5S)-1-tert-butyl-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid
PubChem CID87981204
Molecular FormulaC29H41NO4Si
Molecular Weight495.74 g/mol
Exact Mass495.28
IUPAC Name[(1R,2R,5S)-1-tert-butyl-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid
SMILESCC(C)(C)[C@]1(NC(=O)O)C[C@@H](CC=O)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H41NO4Si/c1-27(2,3)29(30-26(32)33)21-22(19-20-31)17-18-25(29)34-35(28(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,20,22,25,30H,17-19,21H2,1-6H3,(H,32,33)/t22-,25-,29+/m1/s1
InChIKeySETXHDXDFZFZRN-QZANCMGBSA-N
XLogP5.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.74
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-1-tert-butyl-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid?
The IUPAC name of [(1R,2R,5S)-1-tert-butyl-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid (CID 87981204) is [(1R,2R,5S)-1-tert-butyl-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,2R,5S)-1-tert-butyl-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,2R,5S)-1-tert-butyl-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid is CC(C)(C)[C@]1(NC(=O)O)C[C@@H](CC=O)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(1R,2R,5S)-1-tert-butyl-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid?
The InChIKey is SETXHDXDFZFZRN-QZANCMGBSA-N. The full InChI is InChI=1S/C29H41NO4Si/c1-27(2,3)29(30-26(32)33)21-22(19-20-31)17-18-25(29)34-35(28(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,20,22,25,30H,17-19,21H2,1-6H3,(H,32,33)/t22-,25-,29+/m1/s1.
What are the key properties of [(1R,2R,5S)-1-tert-butyl-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid?
[(1R,2R,5S)-1-tert-butyl-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid has a molecular weight of 495.74 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-1-tert-butyl-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 87981204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).