(1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile

C20H33NOS2Si — CID 10046243

IUPAC(1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@]1(C#N)CCCC2=CC3(CC[C@@]21C)SCCS3
InChIInChI=1S/C20H33NOS2Si/c1-17(2,3)25(5,6)22-19(15-21)9-7-8-16-14-20(23-12-13-24-20)11-10-18(16,19)4/h14H,7-13H2,1-6H3/t18-,19+/m0/s1
InChIKeyBASULORHBIBQFL-RBUKOAKNSA-N
MW395.71 g/mol
LogP6.36
Rot. Bonds2

About (1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile

(1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile (PubChem CID 10046243) has the molecular formula C20H33NOS2Si and a molecular weight of 395.71 g/mol. Its IUPAC name is (1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile.

Molecular Properties

Compound Name(1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile
PubChem CID10046243
Molecular FormulaC20H33NOS2Si
Molecular Weight395.71 g/mol
Exact Mass395.18
IUPAC Name(1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile
SMILESCC(C)(C)[Si](C)(C)O[C@@]1(C#N)CCCC2=CC3(CC[C@@]21C)SCCS3
InChIInChI=1S/C20H33NOS2Si/c1-17(2,3)25(5,6)22-19(15-21)9-7-8-16-14-20(23-12-13-24-20)11-10-18(16,19)4/h14H,7-13H2,1-6H3/t18-,19+/m0/s1
InChIKeyBASULORHBIBQFL-RBUKOAKNSA-N
XLogP6.36
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.71
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile?
The IUPAC name of (1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile (CID 10046243) is (1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile.
What is the SMILES notation for (1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile?
The canonical SMILES for (1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile is CC(C)(C)[Si](C)(C)O[C@@]1(C#N)CCCC2=CC3(CC[C@@]21C)SCCS3.
What is the InChIKey of (1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile?
The InChIKey is BASULORHBIBQFL-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H33NOS2Si/c1-17(2,3)25(5,6)22-19(15-21)9-7-8-16-14-20(23-12-13-24-20)11-10-18(16,19)4/h14H,7-13H2,1-6H3/t18-,19+/m0/s1.
What are the key properties of (1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile?
(1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile has a molecular weight of 395.71 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,8'aS)-1'-[tert-butyl(dimethyl)silyl]oxy-8'a-methylspiro[1,3-dithiolane-2,6'-3,4,7,8-tetrahydro-2H-naphthalene]-1'-carbonitrile is sourced from PubChem (CID 10046243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).