tert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane

C29H50O7Si — CID 10840140

IUPACtert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
SMILESCOCO[C@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C)C[C@@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C29H50O7Si/c1-22(32-20-23-11-13-24(31-8)14-12-23)19-25(33-21-30-7)15-16-26-27(36-29(5,6)35-26)17-18-34-37(9,10)28(2,3)4/h11-16,22,25-27H,17-21H2,1-10H3/b16-15+/t22-,25-,26+,27+/m1/s1
InChIKeyCZZVTPDPSXRHRS-LYYSHXAFSA-N
MW538.80 g/mol
LogP6.47
Rot. Bonds15

About tert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane

tert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane (PubChem CID 10840140) has the molecular formula C29H50O7Si and a molecular weight of 538.80 g/mol. Its IUPAC name is tert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
PubChem CID10840140
Molecular FormulaC29H50O7Si
Molecular Weight538.80 g/mol
Exact Mass538.33
IUPAC Nametert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane
SMILESCOCO[C@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C)C[C@@H](C)OCc1ccc(OC)cc1
InChIInChI=1S/C29H50O7Si/c1-22(32-20-23-11-13-24(31-8)14-12-23)19-25(33-21-30-7)15-16-26-27(36-29(5,6)35-26)17-18-34-37(9,10)28(2,3)4/h11-16,22,25-27H,17-21H2,1-10H3/b16-15+/t22-,25-,26+,27+/m1/s1
InChIKeyCZZVTPDPSXRHRS-LYYSHXAFSA-N
XLogP6.47
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.80
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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4-[2-[2-(4-Methoxyphenyl)ethyl]-2-methyl-1,3-dioxolan-4-yl]butan-1-ol
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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane (CID 10840140) is tert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane is COCO[C@H](/C=C/[C@@H]1OC(C)(C)O[C@H]1CCO[Si](C)(C)C(C)(C)C)C[C@@H](C)OCc1ccc(OC)cc1.
What is the InChIKey of tert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane?
The InChIKey is CZZVTPDPSXRHRS-LYYSHXAFSA-N. The full InChI is InChI=1S/C29H50O7Si/c1-22(32-20-23-11-13-24(31-8)14-12-23)19-25(33-21-30-7)15-16-26-27(36-29(5,6)35-26)17-18-34-37(9,10)28(2,3)4/h11-16,22,25-27H,17-21H2,1-10H3/b16-15+/t22-,25-,26+,27+/m1/s1.
What are the key properties of tert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane?
tert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane has a molecular weight of 538.80 g/mol, XLogP of 6.47, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethoxy]-dimethylsilane is sourced from PubChem (CID 10840140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).