O-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate

C17H30O6S2Si — CID 14261491

IUPACO-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate
SMILESCSC(=S)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O6S2Si/c1-16(2,3)26(7,8)19-9-10(18)11-12(21-15(24)25-6)13-14(20-11)23-17(4,5)22-13/h11-14H,9H2,1-8H3/t11-,12+,13-,14-/m1/s1
InChIKeyJZCREGKGYHHJCL-XJFOESAGSA-N
MW422.64 g/mol
LogP3.49
Rot. Bonds5

About O-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate

O-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate (PubChem CID 14261491) has the molecular formula C17H30O6S2Si and a molecular weight of 422.64 g/mol. Its IUPAC name is O-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate
PubChem CID14261491
Molecular FormulaC17H30O6S2Si
Molecular Weight422.64 g/mol
Exact Mass422.13
IUPAC NameO-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate
SMILESCSC(=S)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O6S2Si/c1-16(2,3)26(7,8)19-9-10(18)11-12(21-15(24)25-6)13-14(20-11)23-17(4,5)22-13/h11-14H,9H2,1-8H3/t11-,12+,13-,14-/m1/s1
InChIKeyJZCREGKGYHHJCL-XJFOESAGSA-N
XLogP3.49
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.64
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate?
The IUPAC name of O-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate (CID 14261491) is O-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate.
What is the SMILES notation for O-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate?
The canonical SMILES for O-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate is CSC(=S)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(=O)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of O-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate?
The InChIKey is JZCREGKGYHHJCL-XJFOESAGSA-N. The full InChI is InChI=1S/C17H30O6S2Si/c1-16(2,3)26(7,8)19-9-10(18)11-12(21-15(24)25-6)13-14(20-11)23-17(4,5)22-13/h11-14H,9H2,1-8H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of O-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate?
O-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate has a molecular weight of 422.64 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3aR,5S,6R,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyacetyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methylsulfanylmethanethioate is sourced from PubChem (CID 14261491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).