methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate

C21H38O4Si — CID 134918902

IUPACmethyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCC1C(C)=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C21H38O4Si/c1-15-12-17(25-26(8,9)20(2,3)4)14-21(5,6)18(15)11-10-16(22)13-19(23)24-7/h12,17-18H,10-11,13-14H2,1-9H3/t17-,18?/m1/s1
InChIKeyHMGWQYYFWNFWQK-QNSVNVJESA-N
MW382.62 g/mol
LogP5.28
Rot. Bonds7

About methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate

methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate (PubChem CID 134918902) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate
PubChem CID134918902
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Namemethyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate
SMILESCOC(=O)CC(=O)CCC1C(C)=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C21H38O4Si/c1-15-12-17(25-26(8,9)20(2,3)4)14-21(5,6)18(15)11-10-16(22)13-19(23)24-7/h12,17-18H,10-11,13-14H2,1-9H3/t17-,18?/m1/s1
InChIKeyHMGWQYYFWNFWQK-QNSVNVJESA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E,2S,6R,8S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethyl-10-methylidene-7-oxododec-4-enoate
CID 10477470
methyl (1S,2S,3R)-2-[3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]prop-1-enyl]-6-oxo-3-propan-2-ylcyclohexane-1-carboxylate
CID 10885746
Ethyl 1,4-dimethyl-7-triethylsilyloxycyclohept-3-ene-1-carboxylate
CID 10925446
cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
CID 11683250
methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 101050724
ethyl (5R,6R,10R)-6-[tert-butyl(dimethyl)silyl]oxy-4-oxospiro[4.5]dec-8-ene-10-carboxylate
CID 102275965
Methyl (e)-6-(3-((butyldimethylsilyl)oxy)oct-1-en-1-yl)-4-oxospiro[2.4]heptane-5-carboxylate
CID 129855464
methyl (Z)-10-[tert-butyl(dimethyl)silyl]oxy-3-oxo-6-propan-2-yldec-7-enoate
CID 134833524
4-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-one
CID 134870496
methyl 7-[(2S,3S)-2-(3-methylbut-2-enyl)-5-oxo-3-triethylsilyloxycyclopentyl]heptanoate
CID 134922459
methyl 5-[(1S,4S,5R,6S)-4-[(E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-2-en-2-yl]-1,3,6-trimethyl-6-bicyclo[3.1.0]hex-2-enyl]-2,4-dimethyl-3,5-dioxopentanoate
CID 134932250
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate?
The IUPAC name of methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate (CID 134918902) is methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate.
What is the SMILES notation for methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate?
The canonical SMILES for methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate is COC(=O)CC(=O)CCC1C(C)=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate?
The InChIKey is HMGWQYYFWNFWQK-QNSVNVJESA-N. The full InChI is InChI=1S/C21H38O4Si/c1-15-12-17(25-26(8,9)20(2,3)4)14-21(5,6)18(15)11-10-16(22)13-19(23)24-7/h12,17-18H,10-11,13-14H2,1-9H3/t17-,18?/m1/s1.
What are the key properties of methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate?
methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate has a molecular weight of 382.62 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate is sourced from PubChem (CID 134918902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).