tert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane

C25H46O3Si — CID 134982503

IUPACtert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane
SMILESCCC(/C=C/[C@@H]1OC(OC(C)C)C=C[C@@H]1C)=C\[C@@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O3Si/c1-11-22(18-20(4)16-17-26-29(9,10)25(6,7)8)13-14-23-21(5)12-15-24(28-23)27-19(2)3/h12-15,18-21,23-24H,11,16-17H2,1-10H3/b14-13+,22-18+/t20-,21-,23-,24?/m0/s1
InChIKeyJHJGTBFYHFNDGW-HSEMHAHESA-N
MW422.73 g/mol
LogP7.27
Rot. Bonds10

About tert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane

tert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane (PubChem CID 134982503) has the molecular formula C25H46O3Si and a molecular weight of 422.73 g/mol. Its IUPAC name is tert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane
PubChem CID134982503
Molecular FormulaC25H46O3Si
Molecular Weight422.73 g/mol
Exact Mass422.32
IUPAC Nametert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane
SMILESCCC(/C=C/[C@@H]1OC(OC(C)C)C=C[C@@H]1C)=C\[C@@H](C)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H46O3Si/c1-11-22(18-20(4)16-17-26-29(9,10)25(6,7)8)13-14-23-21(5)12-15-24(28-23)27-19(2)3/h12-15,18-21,23-24H,11,16-17H2,1-10H3/b14-13+,22-18+/t20-,21-,23-,24?/m0/s1
InChIKeyJHJGTBFYHFNDGW-HSEMHAHESA-N
XLogP7.27
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.73
LogP ≤ 57.27
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane (CID 134982503) is tert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane is CCC(/C=C/[C@@H]1OC(OC(C)C)C=C[C@@H]1C)=C\[C@@H](C)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane?
The InChIKey is JHJGTBFYHFNDGW-HSEMHAHESA-N. The full InChI is InChI=1S/C25H46O3Si/c1-11-22(18-20(4)16-17-26-29(9,10)25(6,7)8)13-14-23-21(5)12-15-24(28-23)27-19(2)3/h12-15,18-21,23-24H,11,16-17H2,1-10H3/b14-13+,22-18+/t20-,21-,23-,24?/m0/s1.
What are the key properties of tert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane?
tert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane has a molecular weight of 422.73 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,4E,6E)-5-ethyl-3-methyl-7-[(2S,3S)-3-methyl-6-propan-2-yloxy-3,6-dihydro-2H-pyran-2-yl]hepta-4,6-dienoxy]-dimethylsilane is sourced from PubChem (CID 134982503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).