tert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane

C22H40O5Si — CID 11004189

IUPACtert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane
SMILESCCOC(/C=C/[Si](C)(C)C(C)(C)C)=C/[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H40O5Si/c1-11-23-16(12-13-28(9,10)20(2,3)4)14-17-19(27-22(7,8)25-17)18-15-24-21(5,6)26-18/h12-14,17-19H,11,15H2,1-10H3/b13-12+,16-14+/t17-,18-,19+/m1/s1
InChIKeyBBRDJYODVAIHSR-HHONUXFYSA-N
MW412.64 g/mol
LogP5.18
Rot. Bonds6

About tert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane

tert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane (PubChem CID 11004189) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is tert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane
PubChem CID11004189
Molecular FormulaC22H40O5Si
Molecular Weight412.64 g/mol
Exact Mass412.26
IUPAC Nametert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane
SMILESCCOC(/C=C/[Si](C)(C)C(C)(C)C)=C/[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H40O5Si/c1-11-23-16(12-13-28(9,10)20(2,3)4)14-17-19(27-22(7,8)25-17)18-15-24-21(5,6)26-18/h12-14,17-19H,11,15H2,1-10H3/b13-12+,16-14+/t17-,18-,19+/m1/s1
InChIKeyBBRDJYODVAIHSR-HHONUXFYSA-N
XLogP5.18
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.64
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[[(E)-3-[(3aS,4S,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]prop-2-enoxy]methoxy]ethyl-trimethylsilane
CID 134864608
lithium tert-butyl-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(2H-furan-2-id-5-yl)methoxy]-dimethylsilane
CID 134876299
tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3E)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane
CID 134982499
tert-butyl-[(2R)-2-[(4S,5R)-5-[(1E,3Z)-4-iodobuta-1,3-dienyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(2-methoxyethoxymethoxy)ethoxy]-dimethylsilane
CID 134983129
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
[(3aR,6aR)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy-tri(propan-2-yl)silane
CID 10245030
tert-butyl-[[6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(E)-prop-1-enyl]-3,6-dihydro-2H-pyran-4-yl]oxy]-dimethylsilane
CID 11210437
tert-butyl-[(1E,4E)-5-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]penta-1,4-dienoxy]-dimethylsilane
CID 11247734
tert-butyl-[(2R,3S,4S,5S)-4-(methoxymethoxy)-2,5-bis[(E)-prop-1-enyl]oxolan-3-yl]oxy-dimethylsilane
CID 11782845
(4S,5R)-4-[(1E)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 14412622
(4S,5R)-4-[(1Z)-buta-1,3-dienyl]-5-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane
CID 14412623
tert-butyl-[[(4R,5S)-5-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-1-enyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
CID 21671837

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane?
The IUPAC name of tert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane (CID 11004189) is tert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane is CCOC(/C=C/[Si](C)(C)C(C)(C)C)=C/[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of tert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane?
The InChIKey is BBRDJYODVAIHSR-HHONUXFYSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-11-23-16(12-13-28(9,10)20(2,3)4)14-17-19(27-22(7,8)25-17)18-15-24-21(5,6)26-18/h12-14,17-19H,11,15H2,1-10H3/b13-12+,16-14+/t17-,18-,19+/m1/s1.
What are the key properties of tert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane?
tert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane has a molecular weight of 412.64 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1E,3E)-4-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-ethoxybuta-1,3-dienyl]-dimethylsilane is sourced from PubChem (CID 11004189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).