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

C20H38O3Si — CID 101269182

IUPAC(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methylheptan-3-one
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C[C@@H](O)C1=CCCCC1
InChIInChI=1S/C20H38O3Si/c1-8-19(23-24(6,7)20(3,4)5)15(2)17(21)14-18(22)16-12-10-9-11-13-16/h12,15,18-19,22H,8-11,13-14H2,1-7H3/t15-,18+,19-/m0/s1
InChIKeyCPUJATFTAYLZOP-IPELMVKDSA-N
MW354.61 g/mol
LogP5.24
Rot. Bonds8

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

(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methylheptan-3-one (PubChem CID 101269182) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methylheptan-3-one.

Molecular Properties

Compound Name(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methylheptan-3-one
PubChem CID101269182
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methylheptan-3-one
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C[C@@H](O)C1=CCCCC1
InChIInChI=1S/C20H38O3Si/c1-8-19(23-24(6,7)20(3,4)5)15(2)17(21)14-18(22)16-12-10-9-11-13-16/h12,15,18-19,22H,8-11,13-14H2,1-7H3/t15-,18+,19-/m0/s1
InChIKeyCPUJATFTAYLZOP-IPELMVKDSA-N
XLogP5.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.24
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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Related Compounds

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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-methylheptan-3-one?
The IUPAC name of (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methylheptan-3-one (CID 101269182) is (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methylheptan-3-one.
What is the SMILES notation for (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methylheptan-3-one?
The canonical SMILES for (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methylheptan-3-one is CC[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-methylheptan-3-one?
The InChIKey is CPUJATFTAYLZOP-IPELMVKDSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-8-19(23-24(6,7)20(3,4)5)15(2)17(21)14-18(22)16-12-10-9-11-13-16/h12,15,18-19,22H,8-11,13-14H2,1-7H3/t15-,18+,19-/m0/s1.
What are the key properties of (1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methylheptan-3-one?
(1R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(cyclohexen-1-yl)-1-hydroxy-4-methylheptan-3-one has a molecular weight of 354.61 g/mol, XLogP of 5.24, 8 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-methylheptan-3-one is sourced from PubChem (CID 101269182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).