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

C18H36O3Si2 — CID 11100395

IUPAC(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)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+/m0/s1
InChIKeyUSLZIFSUZKVVMV-JKSUJKDBSA-N
MW356.66 g/mol
LogP5.30
Rot. Bonds4

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

(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one (PubChem CID 11100395) has the molecular formula C18H36O3Si2 and a molecular weight of 356.66 g/mol. Its IUPAC name is (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
PubChem CID11100395
Molecular FormulaC18H36O3Si2
Molecular Weight356.66 g/mol
Exact Mass356.22
IUPAC Name(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)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+/m0/s1
InChIKeyUSLZIFSUZKVVMV-JKSUJKDBSA-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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Related Compounds

(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 11221261
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(1R,2S,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 11277733
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
4-[tert-butyl(dimethyl)silyl]cyclopent-2-en-1-one
CID 21296243
(4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 15835326
(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10913556
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methylcyclohex-2-en-1-one
CID 24814599
4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxycyclopent-2-en-1-one
CID 14070870
(4S)-4-tri(propan-2-yl)silyloxycyclopent-2-en-1-one
CID 11817669
(1S,2S,4S,5S)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexane-1,2-diol
CID 101111315

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one?
The IUPAC name of (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one (CID 11100395) is (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one?
The canonical SMILES for (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one is CC(C)(C)[Si](C)(C)O[C@H]1C=CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one?
The InChIKey is USLZIFSUZKVVMV-JKSUJKDBSA-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+/m0/s1.
What are the key properties of (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one?
(4S,5R)-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 (4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one is sourced from PubChem (CID 11100395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).