ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate

C18H32O3Si — CID 11005096

IUPACethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C=CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H32O3Si/c1-7-20-17(19)13-12-15-10-8-9-11-16(14-15)21-22(5,6)18(2,3)4/h8-11,15-16H,7,12-14H2,1-6H3/t15-,16+/m0/s1
InChIKeyNYXGKRKPQLEHFU-JKSUJKDBSA-N
MW324.54 g/mol
LogP4.85
Rot. Bonds6

About ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate

ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate (PubChem CID 11005096) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate
PubChem CID11005096
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Nameethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate
SMILESCCOC(=O)CC[C@@H]1C=CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C18H32O3Si/c1-7-20-17(19)13-12-15-10-8-9-11-16(14-15)21-22(5,6)18(2,3)4/h8-11,15-16H,7,12-14H2,1-6H3/t15-,16+/m0/s1
InChIKeyNYXGKRKPQLEHFU-JKSUJKDBSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 10621099
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetate
CID 10828109
ethyl 4-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-oxocyclopentyl]butanoate
CID 101036975
ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclopentane-1-carboxylate
CID 141450623
[(3R,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-(3-ethoxy-3-oxopropyl)-4-hydroxy-2-oxopiperidin-3-yl] benzoate
CID 11476828
ethyl (1S,2S,3S,4R,5S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(2-ethoxy-2-oxoethyl)-5-phenylsulfanylcyclopentane-1-carboxylate
CID 11284827
(4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-ethoxycarbonylcyclopentane-1-carboxylic acid
CID 91256092
ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate
CID 22827429
ethyl 2-[(1R,6S)-3,6-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohex-2-en-1-yl]acetate
CID 24764392
ethyl 3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 135028246
3-[tert-butyl(dimethyl)silyl]oxycyclobutane-1-carboxamide;ethyl 3-[tert-butyl(dimethyl)silyl]oxycyclobutane-1-carboxylate
CID 158231252
tert-butyl-[(1R,4S)-4-methoxycyclopent-2-en-1-yl]oxy-dimethylsilane
CID 10728073

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate?
The IUPAC name of ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate (CID 11005096) is ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate is CCOC(=O)CC[C@@H]1C=CC=C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate?
The InChIKey is NYXGKRKPQLEHFU-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-7-20-17(19)13-12-15-10-8-9-11-16(14-15)21-22(5,6)18(2,3)4/h8-11,15-16H,7,12-14H2,1-6H3/t15-,16+/m0/s1.
What are the key properties of ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate?
ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate has a molecular weight of 324.54 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,6S)-6-[tert-butyl(dimethyl)silyl]oxycyclohepta-2,4-dien-1-yl]propanoate is sourced from PubChem (CID 11005096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).