(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol

C18H36O3S2Si — CID 11176841

IUPAC(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol
SMILESC[C@@H](CO[Si](C)(C)C(C)(C)C)C1(C[C@@H](O)C[C@H]2CO2)SCCCS1
InChIInChI=1S/C18H36O3S2Si/c1-14(12-21-24(5,6)17(2,3)4)18(22-8-7-9-23-18)11-15(19)10-16-13-20-16/h14-16,19H,7-13H2,1-6H3/t14-,15-,16-/m0/s1
InChIKeyRHGAEZXYZVEQBN-JYJNAYRXSA-N
MW392.70 g/mol
LogP4.75
Rot. Bonds8

About (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol

(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol (PubChem CID 11176841) has the molecular formula C18H36O3S2Si and a molecular weight of 392.70 g/mol. Its IUPAC name is (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol
PubChem CID11176841
Molecular FormulaC18H36O3S2Si
Molecular Weight392.70 g/mol
Exact Mass392.19
IUPAC Name(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol
SMILESC[C@@H](CO[Si](C)(C)C(C)(C)C)C1(C[C@@H](O)C[C@H]2CO2)SCCCS1
InChIInChI=1S/C18H36O3S2Si/c1-14(12-21-24(5,6)17(2,3)4)18(22-8-7-9-23-18)11-15(19)10-16-13-20-16/h14-16,19H,7-13H2,1-6H3/t14-,15-,16-/m0/s1
InChIKeyRHGAEZXYZVEQBN-JYJNAYRXSA-N
XLogP4.75
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.70
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol?
The IUPAC name of (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol (CID 11176841) is (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol is C[C@@H](CO[Si](C)(C)C(C)(C)C)C1(C[C@@H](O)C[C@H]2CO2)SCCCS1.
What is the InChIKey of (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol?
The InChIKey is RHGAEZXYZVEQBN-JYJNAYRXSA-N. The full InChI is InChI=1S/C18H36O3S2Si/c1-14(12-21-24(5,6)17(2,3)4)18(22-8-7-9-23-18)11-15(19)10-16-13-20-16/h14-16,19H,7-13H2,1-6H3/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol?
(2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol has a molecular weight of 392.70 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1,3-dithian-2-yl]-3-[(2S)-oxiran-2-yl]propan-2-ol is sourced from PubChem (CID 11176841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).