tert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane

C21H42O3S2Si — CID 11004592

IUPACtert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane
SMILESC[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1)CC1(C)SCCCS1
InChIInChI=1S/C21H42O3S2Si/c1-16(14-21(7)25-11-10-12-26-21)13-17(18-15-22-20(5,6)23-18)24-27(8,9)19(2,3)4/h16-18H,10-15H2,1-9H3/t16-,17-,18+/m0/s1
InChIKeyXLJWERCUBSUXJI-OKZBNKHCSA-N
MW434.78 g/mol
LogP6.53
Rot. Bonds7

About tert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane

tert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane (PubChem CID 11004592) has the molecular formula C21H42O3S2Si and a molecular weight of 434.78 g/mol. Its IUPAC name is tert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane
PubChem CID11004592
Molecular FormulaC21H42O3S2Si
Molecular Weight434.78 g/mol
Exact Mass434.23
IUPAC Nametert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane
SMILESC[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1)CC1(C)SCCCS1
InChIInChI=1S/C21H42O3S2Si/c1-16(14-21(7)25-11-10-12-26-21)13-17(18-15-22-20(5,6)23-18)24-27(8,9)19(2,3)4/h16-18H,10-15H2,1-9H3/t16-,17-,18+/m0/s1
InChIKeyXLJWERCUBSUXJI-OKZBNKHCSA-N
XLogP6.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.78
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane (CID 11004592) is tert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane is C[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1COC(C)(C)O1)CC1(C)SCCCS1.
What is the InChIKey of tert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane?
The InChIKey is XLJWERCUBSUXJI-OKZBNKHCSA-N. The full InChI is InChI=1S/C21H42O3S2Si/c1-16(14-21(7)25-11-10-12-26-21)13-17(18-15-22-20(5,6)23-18)24-27(8,9)19(2,3)4/h16-18H,10-15H2,1-9H3/t16-,17-,18+/m0/s1.
What are the key properties of tert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane?
tert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane has a molecular weight of 434.78 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,3S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyl-4-(2-methyl-1,3-dithian-2-yl)butoxy]-dimethylsilane is sourced from PubChem (CID 11004592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).