[(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate

C20H30O5Si — CID 71484152

IUPAC[(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H](C/C=C\C[Si](C)(C)C)C(C)(C)OC1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C20H30O5Si/c1-14-12-17(23)18(13-16(14)22)25-20(3,4)19(24-15(2)21)10-8-9-11-26(5,6)7/h8-9,12-13,19H,10-11H2,1-7H3/b9-8-/t19-/m0/s1
InChIKeyQUSMCORDUMNXIO-QWUACUGRSA-N
MW378.54 g/mol
LogP3.98
Rot. Bonds8

About [(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate

[(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate (PubChem CID 71484152) has the molecular formula C20H30O5Si and a molecular weight of 378.54 g/mol. Its IUPAC name is [(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate
PubChem CID71484152
Molecular FormulaC20H30O5Si
Molecular Weight378.54 g/mol
Exact Mass378.19
IUPAC Name[(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H](C/C=C\C[Si](C)(C)C)C(C)(C)OC1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C20H30O5Si/c1-14-12-17(23)18(13-16(14)22)25-20(3,4)19(24-15(2)21)10-8-9-11-26(5,6)7/h8-9,12-13,19H,10-11H2,1-7H3/b9-8-/t19-/m0/s1
InChIKeyQUSMCORDUMNXIO-QWUACUGRSA-N
XLogP3.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate with MolForge

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Related Compounds

2-[(Z)-3-(methoxymethoxy)-2-methyl-7-trimethylsilylhept-5-en-2-yl]oxy-5-methylcyclohexa-2,5-diene-1,4-dione
CID 71486241
2-methyl-5-[(Z)-2-methyl-7-trimethylsilyl-3-tri(propan-2-yl)silyloxyhept-5-en-2-yl]oxycyclohexa-2,5-diene-1,4-dione
CID 71486242
[2-Methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxyhept-6-en-3-yl] acetate
CID 71486381
[(Z)-1-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-6-trimethylsilylhex-4-en-2-yl] acetate
CID 71486382
2-methyl-5-[(Z)-7-trimethylsilylhept-5-en-2-yl]oxycyclohexa-2,5-diene-1,4-dione
CID 71486527
2-methyl-5-[(E)-7-trimethylsilylhept-6-en-3-yl]oxycyclohexa-2,5-diene-1,4-dione
CID 102283013
[(Z)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate
CID 102306550

Frequently Asked Questions

What is the IUPAC name of [(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate?
The IUPAC name of [(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate (CID 71484152) is [(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate.
What is the SMILES notation for [(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate?
The canonical SMILES for [(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate is CC(=O)O[C@@H](C/C=C\C[Si](C)(C)C)C(C)(C)OC1=CC(=O)C(C)=CC1=O.
What is the InChIKey of [(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate?
The InChIKey is QUSMCORDUMNXIO-QWUACUGRSA-N. The full InChI is InChI=1S/C20H30O5Si/c1-14-12-17(23)18(13-16(14)22)25-20(3,4)19(24-15(2)21)10-8-9-11-26(5,6)7/h8-9,12-13,19H,10-11H2,1-7H3/b9-8-/t19-/m0/s1.
What are the key properties of [(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate?
[(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate has a molecular weight of 378.54 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,3S)-2-methyl-2-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-7-trimethylsilylhept-5-en-3-yl] acetate is sourced from PubChem (CID 71484152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).