ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate

C24H42O4Si — CID 134941503

IUPACethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate
SMILESCCOC(=O)CC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC[C@]1(C)CCC=C(C)C
InChIInChI=1S/C24H42O4Si/c1-10-27-21(25)16-20-22(26)19(17-28-29(8,9)23(4,5)6)13-15-24(20,7)14-11-12-18(2)3/h12-13,20H,10-11,14-17H2,1-9H3/t20?,24-/m0/s1
InChIKeyZSXGIXBVYKYZTD-JWIMYKKASA-N
MW422.68 g/mol
LogP6.23
Rot. Bonds9

About ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate

ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate (PubChem CID 134941503) has the molecular formula C24H42O4Si and a molecular weight of 422.68 g/mol. Its IUPAC name is ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate
PubChem CID134941503
Molecular FormulaC24H42O4Si
Molecular Weight422.68 g/mol
Exact Mass422.29
IUPAC Nameethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate
SMILESCCOC(=O)CC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC[C@]1(C)CCC=C(C)C
InChIInChI=1S/C24H42O4Si/c1-10-27-21(25)16-20-22(26)19(17-28-29(8,9)23(4,5)6)13-15-24(20,7)14-11-12-18(2)3/h12-13,20H,10-11,14-17H2,1-9H3/t20?,24-/m0/s1
InChIKeyZSXGIXBVYKYZTD-JWIMYKKASA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.68
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(3aR,4S,7aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one
CID 25052807
(3aS,4R,7aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-4-(4-methylpent-3-enyl)-7a-[(E)-3-oxobut-1-enyl]-3a,5-dihydro-3H-1-benzofuran-2-one
CID 102481960
methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate
CID 134918902
(3aS,7aR)-5-[(5R)-5-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]cyclohexene-1-carbonyl]-4,7a-dimethyl-3,3a,6,7-tetrahydro-2-benzofuran-1-one
CID 154720438
Diethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]-2-(2-methylprop-2-enyl)propanedioate
CID 176435360
methyl 6-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-2-methylhexanoate
CID 18647285
ethyl 3-[(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-propan-2-ylcyclohexen-1-yl]-3-oxopropanoate
CID 140798041
[(Z,1R,3R)-3,4-dimethyl-1-(6-oxocyclohexen-1-yl)-6-trimethylsilylhex-4-enyl] acetate
CID 10860664
methyl (2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate
CID 10883751
[(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate
CID 11026892
methyl (2R,4aS,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-1,1,2-trimethyl-4,8-dioxo-2,3,5,8a-tetrahydronaphthalene-4a-carboxylate
CID 11090524
[tert-butyl(dimethyl)silyl] (Z)-5-[(1S,2R,6R)-2-acetyloxy-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate
CID 11351757

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate (CID 134941503) is ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate is CCOC(=O)CC1C(=O)C(CO[Si](C)(C)C(C)(C)C)=CC[C@]1(C)CCC=C(C)C.
What is the InChIKey of ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate?
The InChIKey is ZSXGIXBVYKYZTD-JWIMYKKASA-N. The full InChI is InChI=1S/C24H42O4Si/c1-10-27-21(25)16-20-22(26)19(17-28-29(8,9)23(4,5)6)13-15-24(20,7)14-11-12-18(2)3/h12-13,20H,10-11,14-17H2,1-9H3/t20?,24-/m0/s1.
What are the key properties of ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate?
ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate has a molecular weight of 422.68 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-6-(4-methylpent-3-enyl)-2-oxocyclohex-3-en-1-yl]acetate is sourced from PubChem (CID 134941503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).