methyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate

C14H24O3Si — CID 11086777

IUPACmethyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CCC=C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H24O3Si/c1-14(2,3)18(5,6)17-12-10-8-7-9-11(12)13(15)16-4/h8-10,12H,7H2,1-6H3/t12-/m0/s1
InChIKeyCTOFRKKFELYVJV-LBPRGKRZSA-N
MW268.43 g/mol
LogP3.44
Rot. Bonds3

About methyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate

methyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate (PubChem CID 11086777) has the molecular formula C14H24O3Si and a molecular weight of 268.43 g/mol. Its IUPAC name is methyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate
PubChem CID11086777
Molecular FormulaC14H24O3Si
Molecular Weight268.43 g/mol
Exact Mass268.15
IUPAC Namemethyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate
SMILESCOC(=O)C1=CCC=C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H24O3Si/c1-14(2,3)18(5,6)17-12-10-8-7-9-11(12)13(15)16-4/h8-10,12H,7H2,1-6H3/t12-/m0/s1
InChIKeyCTOFRKKFELYVJV-LBPRGKRZSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl (E)-2-(2-methyl-1-triethylsilyloxyprop-2-enyl)hexadec-2-enoate
CID 23729629
(Trimethylsilyloxy)cyclohexa-1,4-diene-1,2-dicarboxylic acid dimethyl ester
CID 12405273
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoate
CID 11097260
(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydropyran-6-one
CID 11107972
methyl (2Z,5R)-5-[tert-butyl(dimethyl)silyl]oxyhepta-2,6-dienoate
CID 42599690
ethyl (E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethylpent-2-enoate
CID 60153401
(S,e)-ethyl 6-(t-butyldimethylsilyloxy)hept-2-enoate
CID 129843282
ethyl (2E)-3-methyl-4-triethylsilyloxyhexa-2,5-dienoate
CID 134856539
[(2R,3S,6S)-3-acetyloxy-6-(3,6-dioxo-4-trimethylsilylcyclohexa-1,4-dien-1-yl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134923963
2-Hexenoic acid, 5-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, methyl ester, (E)-(+/-)-
CID 5368148
ethyl (E)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-enoate
CID 10401049
Methyl 5-[tert-butyl(dimethyl)silyl]oxycyclopentene-1-carboxylate
CID 10978087

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate?
The IUPAC name of methyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate (CID 11086777) is methyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate.
What is the SMILES notation for methyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate?
The canonical SMILES for methyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate is COC(=O)C1=CCC=C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate?
The InChIKey is CTOFRKKFELYVJV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24O3Si/c1-14(2,3)18(5,6)17-12-10-8-7-9-11(12)13(15)16-4/h8-10,12H,7H2,1-6H3/t12-/m0/s1.
What are the key properties of methyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate?
methyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate has a molecular weight of 268.43 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,4-diene-1-carboxylate is sourced from PubChem (CID 11086777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).