ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate

C22H40O4Si — CID 134835025

IUPACethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(CCC(C)=O)C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C22H40O4Si/c1-11-25-19(24)22(13-12-17(3)23)16(2)14-18(15-21(22,7)8)26-27(9,10)20(4,5)6/h14,18H,11-13,15H2,1-10H3/t18?,22-/m1/s1
InChIKeyAVUAOFHWWMOTOJ-LMNIDFBRSA-N
MW396.64 g/mol
LogP5.67
Rot. Bonds7

About ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate

ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate (PubChem CID 134835025) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate
PubChem CID134835025
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Nameethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate
SMILESCCOC(=O)[C@@]1(CCC(C)=O)C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C22H40O4Si/c1-11-25-19(24)22(13-12-17(3)23)16(2)14-18(15-21(22,7)8)26-27(9,10)20(4,5)6/h14,18H,11-13,15H2,1-10H3/t18?,22-/m1/s1
InChIKeyAVUAOFHWWMOTOJ-LMNIDFBRSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.67
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'}

Analyze ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate with MolForge

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Related Compounds

(6S,7S,9E,12R)-6-[tert-butyl(dimethyl)silyl]oxy-7,9-dimethyl-12-[(2S)-4-oxopentan-2-yl]-1-oxacyclododec-9-en-2-one
CID 12000578
tert-butyl (E,3R,5S,6R,7R,10R)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,10-pentamethyl-11-oxo-5-triethylsilyloxydodec-8-enoate
CID 57342229
methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 101050724
(4S,6S)-4-methyl-6-((4R,6E,8S,10E,12S,14E,16S)-4,8,12,16-tetrakis((triethylsilyl)oxy)nonadeca-6,10,14,18-tetraen-1-yl)tetrahydro-2H-pyran-2-one
CID 102497065
ethyl (1R)-1-but-3-enyl-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-ene-1-carboxylate
CID 134835024
methyl 2-[(1S,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 134983704
[(1R,6S)-4,6-dimethylcyclohex-3-en-1-yl] (5S)-6,8-dimethyl-5-triethylsilyloxynon-8-enoate
CID 135009086
(2,4-dimethylcyclohexa-2,4-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 57737818
[(1S)-2,5-dimethylcyclohepta-2,5-dien-1-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 59732527
(2,5-dimethylcyclohepta-2,5-dien-1-yl) (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 59732534
methyl 4-[tert-butyl(dimethyl)silyl]oxy-1-[(E)-5-methoxy-5-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 70262120
ethyl (1S,4aR,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-2-oxo-4,5,6,7-tetrahydro-3H-naphthalene-1-carboxylate
CID 11234367

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate?
The IUPAC name of ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate (CID 134835025) is ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate?
The canonical SMILES for ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate is CCOC(=O)[C@@]1(CCC(C)=O)C(C)=CC(O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate?
The InChIKey is AVUAOFHWWMOTOJ-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-11-25-19(24)22(13-12-17(3)23)16(2)14-18(15-21(22,7)8)26-27(9,10)20(4,5)6/h14,18H,11-13,15H2,1-10H3/t18?,22-/m1/s1.
What are the key properties of ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate?
ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate has a molecular weight of 396.64 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-1-(3-oxobutyl)cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 134835025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).