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

C19H28O3Si — CID 11221261

IUPAC(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C=C[C@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H28O3Si/c1-19(2,3)23(5,6)22-18-12-9-15(20)13-17(18)14-7-10-16(21-4)11-8-14/h7-12,17-18H,13H2,1-6H3/t17-,18+/m0/s1
InChIKeySCEBUQNXVBUFQY-ZWKOTPCHSA-N
MW332.52 g/mol
LogP4.70
Rot. Bonds4

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

(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 11221261) has the molecular formula C19H28O3Si and a molecular weight of 332.52 g/mol. Its IUPAC name is (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID11221261
Molecular FormulaC19H28O3Si
Molecular Weight332.52 g/mol
Exact Mass332.18
IUPAC Name(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@@H]2CC(=O)C=C[C@H]2O[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C19H28O3Si/c1-19(2,3)23(5,6)22-18-12-9-15(20)13-17(18)14-7-10-16(21-4)11-8-14/h7-12,17-18H,13H2,1-6H3/t17-,18+/m0/s1
InChIKeySCEBUQNXVBUFQY-ZWKOTPCHSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.52
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4S,5R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-one
CID 11100395
5-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-methoxy-4-prop-1-en-2-ylcyclohex-2-en-1-one
CID 10690701
(2R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-phenylcyclohexan-1-one
CID 101106032
(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
(2Z)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-6,6-dimethyl-4,8-bis(phenylmethoxy)cyclooct-2-en-1-one
CID 67817959
tert-butyl-[[3-(4-methoxyphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]oxy]-dimethylsilane
CID 11079394
4-(4-methoxyphenyl)-5-methylpyrrolidin-2-one
CID 13427349
[(2R,3R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(4-methoxyphenyl)-3,6-dihydro-2H-pyran-3-yl] carbamate
CID 101107113
5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)cyclopent-2-en-1-one
CID 10413063
[(1S,2Z,4R,5R,6R,7S,8R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,8-dihydroxy-6-[(4-methoxyphenyl)methoxy]cyclooct-2-en-1-yl] acetate
CID 102390657
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 11221261) is (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc([C@@H]2CC(=O)C=C[C@H]2O[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is SCEBUQNXVBUFQY-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H28O3Si/c1-19(2,3)23(5,6)22-18-12-9-15(20)13-17(18)14-7-10-16(21-4)11-8-14/h7-12,17-18H,13H2,1-6H3/t17-,18+/m0/s1.
What are the key properties of (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 332.52 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 11221261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).