2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate

C19H36O3Si — CID 10759624

IUPAC2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate
SMILESCC(=O)OCCC1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H36O3Si/c1-14-12-16(22-23(8,9)18(3,4)5)13-19(6,7)17(14)10-11-21-15(2)20/h16H,10-13H2,1-9H3/t16-/m1/s1
InChIKeyFFNUQUHZBQHFBN-MRXNPFEDSA-N
MW340.58 g/mol
LogP5.47
Rot. Bonds5

About 2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate

2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate (PubChem CID 10759624) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is 2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate
PubChem CID10759624
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Name2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate
SMILESCC(=O)OCCC1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H36O3Si/c1-14-12-16(22-23(8,9)18(3,4)5)13-19(6,7)17(14)10-11-21-15(2)20/h16H,10-13H2,1-9H3/t16-/m1/s1
InChIKeyFFNUQUHZBQHFBN-MRXNPFEDSA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate?
The IUPAC name of 2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate (CID 10759624) is 2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate?
The canonical SMILES for 2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate is CC(=O)OCCC1=C(C)C[C@@H](O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of 2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate?
The InChIKey is FFNUQUHZBQHFBN-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-14-12-16(22-23(8,9)18(3,4)5)13-19(6,7)17(14)10-11-21-15(2)20/h16H,10-13H2,1-9H3/t16-/m1/s1.
What are the key properties of 2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate?
2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate has a molecular weight of 340.58 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]ethyl acetate is sourced from PubChem (CID 10759624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).