tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate

C21H34O5Si — CID 86588772

IUPACtert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COC[C@@H]1OC(C)(C)O[C@@H]1/C=C/C=C/C#C[Si](C)(C)C
InChIInChI=1S/C21H34O5Si/c1-20(2,3)26-19(22)16-23-15-18-17(24-21(4,5)25-18)13-11-9-10-12-14-27(6,7)8/h9-11,13,17-18H,15-16H2,1-8H3/b10-9+,13-11+/t17-,18+/m1/s1
InChIKeyDIXUQLXZJGPPIO-HDTPMOTJSA-N
MW394.58 g/mol
LogP3.86
Rot. Bonds6

About tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate

tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate (PubChem CID 86588772) has the molecular formula C21H34O5Si and a molecular weight of 394.58 g/mol. Its IUPAC name is tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate
PubChem CID86588772
Molecular FormulaC21H34O5Si
Molecular Weight394.58 g/mol
Exact Mass394.22
IUPAC Nametert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COC[C@@H]1OC(C)(C)O[C@@H]1/C=C/C=C/C#C[Si](C)(C)C
InChIInChI=1S/C21H34O5Si/c1-20(2,3)26-19(22)16-23-15-18-17(24-21(4,5)25-18)13-11-9-10-12-14-27(6,7)8/h9-11,13,17-18H,15-16H2,1-8H3/b10-9+,13-11+/t17-,18+/m1/s1
InChIKeyDIXUQLXZJGPPIO-HDTPMOTJSA-N
XLogP3.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.58
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[[(4S,5R)-5-[(1E,3E)-1,3-hexadien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanoic acid, methyl ester
CID 86588773
1,1-dimethylethyl [[(2S,3R)-3-[(1Z,3E)-6-(trimethylsilyl)-1,3-hexadien-5-ynyl]-1,4-dioxaspiro[4,5]dec-2-yl]methoxy]ethanoate
CID 86588778
2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid
CID 87267174
2-[[(4S,5R)-2,2-dimethyl-5-[(1Z,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetic acid
CID 87267437
tert-butyl 2-[[(2S,3R)-3-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate
CID 90797831
tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,3-dioxolan-4-yl]methoxy]acetate
CID 91263391
2-[[(4S,5R)-2,2-dimethyl-5-(6-trimethylsilylhexa-1,3-dien-5-ynyl)-1,3-dioxolan-4-yl]methoxy]acetic acid
CID 91539150
tert-butyl 2-[[(2S,3R)-3-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,4-dioxaspiro[4.5]decan-2-yl]methoxy]acetate
CID 140477952
ethyl 2-[[(4S,5R)-5-[(1E,3E)-hexa-1,3-dien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetate
CID 152120120
4-O-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (E)-but-2-enedioate
CID 10582646
[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] prop-2-ynoate
CID 10738576
4-O-[(1S,2E,4E)-6-[tert-butyl(dimethyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hexa-2,4-dienyl] 1-O-methyl (Z)-but-2-enedioate
CID 10836852

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate (CID 86588772) is tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate is CC(C)(C)OC(=O)COC[C@@H]1OC(C)(C)O[C@@H]1/C=C/C=C/C#C[Si](C)(C)C.
What is the InChIKey of tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate?
The InChIKey is DIXUQLXZJGPPIO-HDTPMOTJSA-N. The full InChI is InChI=1S/C21H34O5Si/c1-20(2,3)26-19(22)16-23-15-18-17(24-21(4,5)25-18)13-11-9-10-12-14-27(6,7)8/h9-11,13,17-18H,15-16H2,1-8H3/b10-9+,13-11+/t17-,18+/m1/s1.
What are the key properties of tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate?
tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate has a molecular weight of 394.58 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4S,5R)-2,2-dimethyl-5-[(1E,3E)-6-trimethylsilylhexa-1,3-dien-5-ynyl]-1,3-dioxolan-4-yl]methoxy]acetate is sourced from PubChem (CID 86588772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).