[(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate

C16H28O3Si — CID 138982623

IUPAC[(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC[C@@H](C)C=C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-12-8-9-14(11-18-13(2)17)15(10-12)19-20(6,7)16(3,4)5/h9-10,12H,8,11H2,1-7H3/t12-/m1/s1
InChIKeyAQKQCBJRGHGYHK-GFCCVEGCSA-N
MW296.48 g/mol
LogP4.42
Rot. Bonds4

About [(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate

[(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate (PubChem CID 138982623) has the molecular formula C16H28O3Si and a molecular weight of 296.48 g/mol. Its IUPAC name is [(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate
PubChem CID138982623
Molecular FormulaC16H28O3Si
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name[(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC[C@@H](C)C=C1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O3Si/c1-12-8-9-14(11-18-13(2)17)15(10-12)19-20(6,7)16(3,4)5/h9-10,12H,8,11H2,1-7H3/t12-/m1/s1
InChIKeyAQKQCBJRGHGYHK-GFCCVEGCSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate?
The IUPAC name of [(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate (CID 138982623) is [(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate.
What is the SMILES notation for [(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate?
The canonical SMILES for [(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate is CC(=O)OCC1=CC[C@@H](C)C=C1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate?
The InChIKey is AQKQCBJRGHGYHK-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H28O3Si/c1-12-8-9-14(11-18-13(2)17)15(10-12)19-20(6,7)16(3,4)5/h9-10,12H,8,11H2,1-7H3/t12-/m1/s1.
What are the key properties of [(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate?
[(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate has a molecular weight of 296.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-6-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexa-1,5-dien-1-yl]methyl acetate is sourced from PubChem (CID 138982623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).