(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one

C16H30O2Si — CID 91550986

IUPAC(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one
SMILESCC1=CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(C)C
InChIInChI=1S/C16H30O2Si/c1-11(2)15-12(3)9-13(17)10-14(15)18-19(7,8)16(4,5)6/h9,11,14-15H,10H2,1-8H3/t14-,15+/m0/s1
InChIKeyITJDSJNGGFGDQF-LSDHHAIUSA-N
MW282.50 g/mol
LogP4.57
Rot. Bonds3

About (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one

(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one (PubChem CID 91550986) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one
PubChem CID91550986
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one
SMILESCC1=CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(C)C
InChIInChI=1S/C16H30O2Si/c1-11(2)15-12(3)9-13(17)10-14(15)18-19(7,8)16(4,5)6/h9,11,14-15H,10H2,1-8H3/t14-,15+/m0/s1
InChIKeyITJDSJNGGFGDQF-LSDHHAIUSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
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 (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one (CID 91550986) is (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one is CC1=CC(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C(C)C.
What is the InChIKey of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is ITJDSJNGGFGDQF-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-11(2)15-12(3)9-13(17)10-14(15)18-19(7,8)16(4,5)6/h9,11,14-15H,10H2,1-8H3/t14-,15+/m0/s1.
What are the key properties of (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one?
(4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 282.50 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-4-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 91550986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).