tert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane

C25H52O4Si2 — CID 56601408

IUPACtert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
SMILESC[C@H](C/C=C/CC[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O4Si2/c1-20(29-31(12,13)24(5,6)7)17-15-14-16-18-21-22(28-25(8,9)27-21)19-26-30(10,11)23(2,3)4/h14-15,20-22H,16-19H2,1-13H3/b15-14+/t20-,21+,22+/m1/s1
InChIKeyBLPUKSBQISRZJW-GBFBBKFMSA-N
MW472.86 g/mol
LogP7.67
Rot. Bonds10

About tert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane

tert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane (PubChem CID 56601408) has the molecular formula C25H52O4Si2 and a molecular weight of 472.86 g/mol. Its IUPAC name is tert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
PubChem CID56601408
Molecular FormulaC25H52O4Si2
Molecular Weight472.86 g/mol
Exact Mass472.34
IUPAC Nametert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane
SMILESC[C@H](C/C=C/CC[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H52O4Si2/c1-20(29-31(12,13)24(5,6)7)17-15-14-16-18-21-22(28-25(8,9)27-21)19-26-30(10,11)23(2,3)4/h14-15,20-22H,16-19H2,1-13H3/b15-14+/t20-,21+,22+/m1/s1
InChIKeyBLPUKSBQISRZJW-GBFBBKFMSA-N
XLogP7.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.86
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane (CID 56601408) is tert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane is C[C@H](C/C=C/CC[C@@H]1OC(C)(C)O[C@H]1CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane?
The InChIKey is BLPUKSBQISRZJW-GBFBBKFMSA-N. The full InChI is InChI=1S/C25H52O4Si2/c1-20(29-31(12,13)24(5,6)7)17-15-14-16-18-21-22(28-25(8,9)27-21)19-26-30(10,11)23(2,3)4/h14-15,20-22H,16-19H2,1-13H3/b15-14+/t20-,21+,22+/m1/s1.
What are the key properties of tert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane?
tert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane has a molecular weight of 472.86 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(4S,5S)-5-[(E,6R)-6-[tert-butyl(dimethyl)silyl]oxyhept-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 56601408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).