tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane

C24H40O3S2Si — CID 10917661

IUPACtert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@](C)(CC1SCCCS1)C[C@@H]1CCOC(c2ccccc2)O1
InChIInChI=1S/C24H40O3S2Si/c1-23(2,3)30(5,6)27-24(4,18-21-28-15-10-16-29-21)17-20-13-14-25-22(26-20)19-11-8-7-9-12-19/h7-9,11-12,20-22H,10,13-18H2,1-6H3/t20-,22?,24-/m0/s1
InChIKeyBGDUOMBPQBKVGO-FDSAJMKBSA-N
MW468.80 g/mol
LogP7.25
Rot. Bonds7

About tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane

tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane (PubChem CID 10917661) has the molecular formula C24H40O3S2Si and a molecular weight of 468.80 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane
PubChem CID10917661
Molecular FormulaC24H40O3S2Si
Molecular Weight468.80 g/mol
Exact Mass468.22
IUPAC Nametert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@](C)(CC1SCCCS1)C[C@@H]1CCOC(c2ccccc2)O1
InChIInChI=1S/C24H40O3S2Si/c1-23(2,3)30(5,6)27-24(4,18-21-28-15-10-16-29-21)17-20-13-14-25-22(26-20)19-11-8-7-9-12-19/h7-9,11-12,20-22H,10,13-18H2,1-6H3/t20-,22?,24-/m0/s1
InChIKeyBGDUOMBPQBKVGO-FDSAJMKBSA-N
XLogP7.25
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.80
LogP ≤ 57.25
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-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane (CID 10917661) is tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@](C)(CC1SCCCS1)C[C@@H]1CCOC(c2ccccc2)O1.
What is the InChIKey of tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane?
The InChIKey is BGDUOMBPQBKVGO-FDSAJMKBSA-N. The full InChI is InChI=1S/C24H40O3S2Si/c1-23(2,3)30(5,6)27-24(4,18-21-28-15-10-16-29-21)17-20-13-14-25-22(26-20)19-11-8-7-9-12-19/h7-9,11-12,20-22H,10,13-18H2,1-6H3/t20-,22?,24-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane?
tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane has a molecular weight of 468.80 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-(1,3-dithian-2-yl)-2-methyl-3-[(4S)-2-phenyl-1,3-dioxan-4-yl]propan-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 10917661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).