[(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

C20H32O5Si — CID 10738576

IUPAC[(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
SMILESC#CC(=O)O[C@@H](/C=C/C=C/CO[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H32O5Si/c1-9-18(21)24-16(17-15-22-20(5,6)25-17)13-11-10-12-14-23-26(7,8)19(2,3)4/h1,10-13,16-17H,14-15H2,2-8H3/b12-10+,13-11+/t16-,17+/m0/s1
InChIKeyCIYSENIRPCPYIC-UHDSFLHLSA-N
MW380.56 g/mol
LogP3.82
Rot. Bonds7

About [(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

[(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 (PubChem CID 10738576) has the molecular formula C20H32O5Si and a molecular weight of 380.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10738576
Molecular FormulaC20H32O5Si
Molecular Weight380.56 g/mol
Exact Mass380.20
IUPAC Name[(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
SMILESC#CC(=O)O[C@@H](/C=C/C=C/CO[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1
InChIInChI=1S/C20H32O5Si/c1-9-18(21)24-16(17-15-22-20(5,6)25-17)13-11-10-12-14-23-26(7,8)19(2,3)4/h1,10-13,16-17H,14-15H2,2-8H3/b12-10+,13-11+/t16-,17+/m0/s1
InChIKeyCIYSENIRPCPYIC-UHDSFLHLSA-N
XLogP3.82
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11727653
ethyl (2E,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-9-[(4S,5S)-5-but-3-ynyl-2,2-dimethyl-1,3-dioxolan-4-yl]nona-2,8-dienoate
CID 46184746
[(E)-3-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] methyl carbonate
CID 135014723
ethyl (E,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-triethylsilyloxybut-2-enoate
CID 135014806
[(E,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-triethylsilyloxybut-2-enyl] methyl carbonate
CID 135014807
methyl (E)-4-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 146166569
ethyl (E)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10783676
tert-butyl-[(3E,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(methoxymethoxy)penta-1,3-dien-2-yl]oxy-dimethylsilane
CID 132472691
Ethyl 5-[2,2-dimethyl-5-(trimethylsilyloxymethyl)-1,3-dioxolan-4-yl]pent-4-enoate
CID 53871719
2-[[(4S,5R)-5-[(1E,3E)-6-(trimethylsilyl)-1,3-hexadien-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]ethanoic acid, 1,1-dimethylethyl ester
CID 86588772
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C#CC(=O)O[C@@H](/C=C/C=C/CO[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1.
What is the InChIKey of [(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?
The InChIKey is CIYSENIRPCPYIC-UHDSFLHLSA-N. The full InChI is InChI=1S/C20H32O5Si/c1-9-18(21)24-16(17-15-22-20(5,6)25-17)13-11-10-12-14-23-26(7,8)19(2,3)4/h1,10-13,16-17H,14-15H2,2-8H3/b12-10+,13-11+/t16-,17+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 380.56 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10738576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).