methyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate

C13H22O4Si — CID 15093068

IUPACmethyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(OC)(O[Si](C)(C)C)C=CC1
InChIInChI=1S/C13H22O4Si/c1-15-12(14)11-7-6-9-13(16-2,10-8-11)17-18(3,4)5/h6,8-9H,7,10H2,1-5H3
InChIKeyWDEBHAWRQIAVMS-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.63
Rot. Bonds4

About methyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate

methyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate (PubChem CID 15093068) has the molecular formula C13H22O4Si and a molecular weight of 270.40 g/mol. Its IUPAC name is methyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
PubChem CID15093068
Molecular FormulaC13H22O4Si
Molecular Weight270.40 g/mol
Exact Mass270.13
IUPAC Namemethyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(OC)(O[Si](C)(C)C)C=CC1
InChIInChI=1S/C13H22O4Si/c1-15-12(14)11-7-6-9-13(16-2,10-8-11)17-18(3,4)5/h6,8-9H,7,10H2,1-5H3
InChIKeyWDEBHAWRQIAVMS-UHFFFAOYSA-N
XLogP2.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4,5-dimethoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15642677
Diethyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1,3-dicarboxylate
CID 15093060
Tert-butyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15093067
Ethyl 3-ethenyl-4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15093069
Methyl 3,4,5-trimethoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 15642663
Methyl 4,5-dimethoxy-3-methyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 134887522
Ethyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
CID 134887610
methyl (4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 135054182
methyl (4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohepta-1,5-diene-1-carboxylate
CID 135054676
3-[Dimethoxy(methyl)silyl]propyl 5-methyl-4-oxohexa-2,5-dienoate
CID 151098780
3-[Diethoxy(methyl)silyl]propyl 5-methyl-4-oxohexa-2,5-dienoate
CID 172846639
2-Trimethylsilyloxybut-3-en-2-yl 2-methylhex-2-enoate
CID 175107126

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate (CID 15093068) is methyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate is COC(=O)C1=CCC(OC)(O[Si](C)(C)C)C=CC1.
What is the InChIKey of methyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The InChIKey is WDEBHAWRQIAVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4Si/c1-15-12(14)11-7-6-9-13(16-2,10-8-11)17-18(3,4)5/h6,8-9H,7,10H2,1-5H3.
What are the key properties of methyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
methyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate has a molecular weight of 270.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 15093068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).