sodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate

C12H23NaO5SSi — CID 166636849

IUPACsodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2S(=O)[O-].[Na+]
InChIInChI=1S/C12H24O5SSi.Na/c1-12(2,3)19(4,5)17-8-6-15-11-9(18(13)14)7-16-10(8)11;/h8-11H,6-7H2,1-5H3,(H,13,14);/q;+1/p-1/t8-,9+,10-,11-;/m1./s1
InChIKeyKZDVPTFPKYRBOP-QCUZDTNBSA-M
MW330.45 g/mol
LogP-1.57
Rot. Bonds3

About sodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate

sodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate (PubChem CID 166636849) has the molecular formula C12H23NaO5SSi and a molecular weight of 330.45 g/mol. Its IUPAC name is sodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate.

Molecular Properties

Compound Namesodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate
PubChem CID166636849
Molecular FormulaC12H23NaO5SSi
Molecular Weight330.45 g/mol
Exact Mass330.09
IUPAC Namesodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2S(=O)[O-].[Na+]
InChIInChI=1S/C12H24O5SSi.Na/c1-12(2,3)19(4,5)17-8-6-15-11-9(18(13)14)7-16-10(8)11;/h8-11H,6-7H2,1-5H3,(H,13,14);/q;+1/p-1/t8-,9+,10-,11-;/m1./s1
InChIKeyKZDVPTFPKYRBOP-QCUZDTNBSA-M
XLogP-1.57
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 5-1.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate?
The IUPAC name of sodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate (CID 166636849) is sodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate.
What is the SMILES notation for sodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate?
The canonical SMILES for sodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate is CC(C)(C)[Si](C)(C)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2S(=O)[O-].[Na+].
What is the InChIKey of sodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate?
The InChIKey is KZDVPTFPKYRBOP-QCUZDTNBSA-M. The full InChI is InChI=1S/C12H24O5SSi.Na/c1-12(2,3)19(4,5)17-8-6-15-11-9(18(13)14)7-16-10(8)11;/h8-11H,6-7H2,1-5H3,(H,13,14);/q;+1/p-1/t8-,9+,10-,11-;/m1./s1.
What are the key properties of sodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate?
sodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate has a molecular weight of 330.45 g/mol, XLogP of -1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,3aS,6S,6aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-sulfinate is sourced from PubChem (CID 166636849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).