(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one

C21H40O3Si — CID 101269174

IUPAC(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one
SMILESCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C[C@@H](O)C1=CCCCC1
InChIInChI=1S/C21H40O3Si/c1-8-12-20(24-25(6,7)21(3,4)5)16(2)18(22)15-19(23)17-13-10-9-11-14-17/h13,16,19-20,23H,8-12,14-15H2,1-7H3/t16-,19+,20-/m0/s1
InChIKeyUQTAWRGKRGOHLL-DBVUQKKJSA-N
MW368.63 g/mol
LogP5.63
Rot. Bonds9

About (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one

(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one (PubChem CID 101269174) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one.

Molecular Properties

Compound Name(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one
PubChem CID101269174
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one
SMILESCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C[C@@H](O)C1=CCCCC1
InChIInChI=1S/C21H40O3Si/c1-8-12-20(24-25(6,7)21(3,4)5)16(2)18(22)15-19(23)17-13-10-9-11-14-17/h13,16,19-20,23H,8-12,14-15H2,1-7H3/t16-,19+,20-/m0/s1
InChIKeyUQTAWRGKRGOHLL-DBVUQKKJSA-N
XLogP5.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one?
The IUPAC name of (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one (CID 101269174) is (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one.
What is the SMILES notation for (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one?
The canonical SMILES for (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one is CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C[C@@H](O)C1=CCCCC1.
What is the InChIKey of (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one?
The InChIKey is UQTAWRGKRGOHLL-DBVUQKKJSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-8-12-20(24-25(6,7)21(3,4)5)16(2)18(22)15-19(23)17-13-10-9-11-14-17/h13,16,19-20,23H,8-12,14-15H2,1-7H3/t16-,19+,20-/m0/s1.
What are the key properties of (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one?
(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one has a molecular weight of 368.63 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methyloctan-3-one is sourced from PubChem (CID 101269174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).