ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate

C22H40O4Si — CID 46848802

IUPACethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate
SMILESC=C1C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CC(=O)CC(=O)OCC
InChIInChI=1S/C22H40O4Si/c1-11-25-19(24)14-17(23)15-22(8)16(2)21(6,7)13-12-18(22)26-27(9,10)20(3,4)5/h18H,2,11-15H2,1,3-10H3/t18-,22-/m1/s1
InChIKeyQESLQFCLHCYKQE-XMSQKQJNSA-N
MW396.64 g/mol
LogP5.67
Rot. Bonds7

About ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate

ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate (PubChem CID 46848802) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate
PubChem CID46848802
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Nameethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate
SMILESC=C1C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CC(=O)CC(=O)OCC
InChIInChI=1S/C22H40O4Si/c1-11-25-19(24)14-17(23)15-22(8)16(2)21(6,7)13-12-18(22)26-27(9,10)20(3,4)5/h18H,2,11-15H2,1,3-10H3/t18-,22-/m1/s1
InChIKeyQESLQFCLHCYKQE-XMSQKQJNSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate with MolForge

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Related Compounds

methyl 2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetate
CID 11186873
2-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]acetic acid
CID 11301846
trans-methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-2-methyl-6-oxocyclohexane-1-carboxylate
CID 11336364
methyl (2S,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate
CID 99772594
methyl (2R,6S,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-3,6,7,8-tetrahydro-2H-naphthalene-2-carboxylate
CID 99772595
ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-2-diazo-3-oxobutanoate
CID 101227159
Methyl (6S,8AR)-6-{[tert-butyl(dimethyl)silyl]oxy}-5,5,8A-trimethyl-1-oxo-1,2,3,5,6,7,8,8A-octahydro-2-naphthalenecarboxylate
CID 117070790

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate (CID 46848802) is ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate is C=C1C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate?
The InChIKey is QESLQFCLHCYKQE-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H40O4Si/c1-11-25-19(24)14-17(23)15-22(8)16(2)21(6,7)13-12-18(22)26-27(9,10)20(3,4)5/h18H,2,11-15H2,1,3-10H3/t18-,22-/m1/s1.
What are the key properties of ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate?
ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate has a molecular weight of 396.64 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-1,3,3-trimethyl-2-methylidenecyclohexyl]-3-oxobutanoate is sourced from PubChem (CID 46848802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).