[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate

C18H32O4Si — CID 10958772

IUPAC[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)C1(C)C
InChIInChI=1S/C18H32O4Si/c1-12-14(11-21-13(2)19)18(6,7)16(20)10-15(12)22-23(8,9)17(3,4)5/h15H,10-11H2,1-9H3/t15-/m0/s1
InChIKeyMPFDQPYICKQAEN-HNNXBMFYSA-N
MW340.54 g/mol
LogP4.26
Rot. Bonds4

About [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate

[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate (PubChem CID 10958772) has the molecular formula C18H32O4Si and a molecular weight of 340.54 g/mol. Its IUPAC name is [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate
PubChem CID10958772
Molecular FormulaC18H32O4Si
Molecular Weight340.54 g/mol
Exact Mass340.21
IUPAC Name[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)C1(C)C
InChIInChI=1S/C18H32O4Si/c1-12-14(11-21-13(2)19)18(6,7)16(20)10-15(12)22-23(8,9)17(3,4)5/h15H,10-11H2,1-9H3/t15-/m0/s1
InChIKeyMPFDQPYICKQAEN-HNNXBMFYSA-N
XLogP4.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.54
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(E)-2-methoxy-3,4,7,7-tetramethyl-8-triethylsilyloxydec-3-ene-5,6-dione
CID 173721756
Methyl 15-[3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pentadecanoate
CID 174060515
(E,2S)-2-methoxy-3,4,7,7-tetramethyl-8-triethylsilyloxydec-3-ene-5,6-dione
CID 174163688
ethyl (E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-2,2,4-trimethyldodec-4-enoate
CID 10812480
methyl (1R,2R,5S)-3-butyl-2,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1,4-dimethylcyclopent-3-ene-1-carboxylate
CID 10917685
(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one
CID 11290772
5-[Tert-butyl(dimethyl)silyl]oxy-3-(1,3-dioxolan-2-yl)-2,2,4-trimethylcyclohex-3-en-1-one
CID 21592783
4-[5-[Tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]butan-2-yl acetate
CID 21604593
[(7S,9R)-2,3,6,6-tetramethyl-7-tri(propan-2-yl)silyloxy-1,4,5,7,8,9-hexahydrobenzo[7]annulen-9-yl] acetate
CID 49831439
ethyl (1R,2S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-prop-2-enoxycyclohex-3-ene-1-carboxylate
CID 57326932

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate (CID 10958772) is [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate is CC(=O)OCC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)C1(C)C.
What is the InChIKey of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate?
The InChIKey is MPFDQPYICKQAEN-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H32O4Si/c1-12-14(11-21-13(2)19)18(6,7)16(20)10-15(12)22-23(8,9)17(3,4)5/h15H,10-11H2,1-9H3/t15-/m0/s1.
What are the key properties of [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate?
[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate has a molecular weight of 340.54 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-oxocyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 10958772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).