(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one

C18H36O3Si2 — CID 15364500

IUPAC(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si2/c1-17(2,3)22(7,8)20-15-12-11-14(19)13-16(15)21-23(9,10)18(4,5)6/h11-12,15-16H,13H2,1-10H3/t15-,16+/m1/s1
InChIKeyUSLZIFSUZKVVMV-CVEARBPZSA-N
MW356.66 g/mol
LogP5.30
Rot. Bonds4

About (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one

(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one (PubChem CID 15364500) has the molecular formula C18H36O3Si2 and a molecular weight of 356.66 g/mol. Its IUPAC name is (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
PubChem CID15364500
Molecular FormulaC18H36O3Si2
Molecular Weight356.66 g/mol
Exact Mass356.22
IUPAC Name(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C=C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H36O3Si2/c1-17(2,3)22(7,8)20-15-12-11-14(19)13-16(15)21-23(9,10)18(4,5)6/h11-12,15-16H,13H2,1-10H3/t15-,16+/m1/s1
InChIKeyUSLZIFSUZKVVMV-CVEARBPZSA-N
XLogP5.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.66
LogP ≤ 55.30
H-Bond Donors ≤ 50
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 (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one?
The IUPAC name of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one (CID 15364500) is (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one?
The canonical SMILES for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C=C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one?
The InChIKey is USLZIFSUZKVVMV-CVEARBPZSA-N. The full InChI is InChI=1S/C18H36O3Si2/c1-17(2,3)22(7,8)20-15-12-11-14(19)13-16(15)21-23(9,10)18(4,5)6/h11-12,15-16H,13H2,1-10H3/t15-,16+/m1/s1.
What are the key properties of (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one?
(4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one has a molecular weight of 356.66 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one is sourced from PubChem (CID 15364500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).