ethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate

C20H34O3Si — CID 54199389

IUPACethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate
SMILESCCOC(=O)C=CC=C[C@H]1CC=CC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3Si/c1-7-22-19(21)15-11-10-13-17-12-8-9-14-18(17)16-23-24(5,6)20(2,3)4/h8-11,13,15,17-18H,7,12,14,16H2,1-6H3/t17-,18-/m1/s1
InChIKeyPODCCWNRDQQFTB-QZTJIDSGSA-N
MW350.58 g/mol
LogP5.27
Rot. Bonds7

About ethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate

ethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate (PubChem CID 54199389) has the molecular formula C20H34O3Si and a molecular weight of 350.58 g/mol. Its IUPAC name is ethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate
PubChem CID54199389
Molecular FormulaC20H34O3Si
Molecular Weight350.58 g/mol
Exact Mass350.23
IUPAC Nameethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate
SMILESCCOC(=O)C=CC=C[C@H]1CC=CC[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O3Si/c1-7-22-19(21)15-11-10-13-17-12-8-9-14-18(17)16-23-24(5,6)20(2,3)4/h8-11,13,15,17-18H,7,12,14,16H2,1-6H3/t17-,18-/m1/s1
InChIKeyPODCCWNRDQQFTB-QZTJIDSGSA-N
XLogP5.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.58
LogP ≤ 55.27
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2E,4E)-9-[tert-butyl(dimethyl)silyl]oxy-4-methylnona-2,4-dienoate
CID 11824407
ethyl (2E,4S,5S,6R,8E,10E)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyldodeca-2,8,10-trienoate
CID 71546755
ethyl (2E,4E)-5-[(1S,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
CID 88465472
methyl (2E,4E,8E,10E,14S)-7-[tert-butyl(dimethyl)silyl]oxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
CID 10645825
(2S)-2-[(2R,3R)-3-tri(propan-2-yl)silyloxyhept-6-en-2-yl]-2,3-dihydropyran-6-one
CID 10926661
ethyl (E,4S,6R)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 11197810
ethyl (2Z,4E,6R,7S)-7,9-bis[[tert-butyl(dimethyl)silyl]oxy]-6-methylnona-2,4-dienoate
CID 11619467
methyl (2E,4E,8E,10E,14S)-8,14-dimethyl-7-triethylsilyloxyhexadeca-2,4,8,10-tetraenoate
CID 11729487
ethyl (2E)-2-[(2E,7E,11E)-4-[tert-butyl(dimethyl)silyl]oxy-4,8,12-trimethylcyclotetradeca-2,7,11-trien-1-ylidene]acetate
CID 12000508
ethyl (2E,4E)-5-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]penta-2,4-dienoate
CID 14851417
ethyl (E)-3-[(1S,2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexyl]prop-2-enoate
CID 15298242
ethyl (2E,4R,5S,6S,8E)-5-[tert-butyl(dimethyl)silyl]oxy-2,4,6,8-tetramethylundeca-2,8,10-trienoate
CID 24886407

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate?
The IUPAC name of ethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate (CID 54199389) is ethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate.
What is the SMILES notation for ethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate?
The canonical SMILES for ethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate is CCOC(=O)C=CC=C[C@H]1CC=CC[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate?
The InChIKey is PODCCWNRDQQFTB-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H34O3Si/c1-7-22-19(21)15-11-10-13-17-12-8-9-14-18(17)16-23-24(5,6)20(2,3)4/h8-11,13,15,17-18H,7,12,14,16H2,1-6H3/t17-,18-/m1/s1.
What are the key properties of ethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate?
ethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate has a molecular weight of 350.58 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(1R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohex-3-en-1-yl]penta-2,4-dienoate is sourced from PubChem (CID 54199389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).