methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate

C16H28O3Si — CID 135054676

IUPACmethyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](C)C=CC1
InChIInChI=1S/C16H28O3Si/c1-12-9-8-10-13(15(17)18-5)14(11-12)19-20(6,7)16(2,3)4/h8-9,12H,10-11H2,1-7H3/t12-/m1/s1
InChIKeyBQCSARFGJZDGTJ-GFCCVEGCSA-N
MW296.48 g/mol
LogP4.42
Rot. Bonds3

About methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate

methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate (PubChem CID 135054676) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate
PubChem CID135054676
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Namemethyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](C)C=CC1
InChIInChI=1S/C16H28O3Si/c1-12-9-8-10-13(15(17)18-5)14(11-12)19-20(6,7)16(2,3)4/h8-9,12H,10-11H2,1-7H3/t12-/m1/s1
InChIKeyBQCSARFGJZDGTJ-GFCCVEGCSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.42
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 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15093068
Ethyl 3-ethenyl-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15093069
methyl (4R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 101885886
methyl (4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 134950568
methyl (3R,4S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,4,7-trimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 134950569
methyl (7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-methyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 134951089
methyl (3R,7S)-2-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-5-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 134951091
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylhex-2-enoate
CID 134963638
(3aR,6R)-6-methyl-8-tri(propan-2-yl)silyloxy-3,3a,6,7-tetrahydrocyclohepta[c]furan-1-one
CID 134971392
methyl (4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 135054182
methyl (4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 135068309
methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-tri(propan-2-yl)silyloxycyclohepta-1,5-diene-1-carboxylate
CID 135068310

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate (CID 135054676) is methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate is COC(=O)C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](C)C=CC1.
What is the InChIKey of methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate?
The InChIKey is BQCSARFGJZDGTJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-12-9-8-10-13(15(17)18-5)14(11-12)19-20(6,7)16(2,3)4/h8-9,12H,10-11H2,1-7H3/t12-/m1/s1.
What are the key properties of methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate?
methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate has a molecular weight of 296.48 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 135054676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).