(1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one

C21H32OS2 — CID 155808320

IUPAC(1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one
SMILESC[C@]12CC(=O)C[C@@H]1C[C@H]1CC[C@]3(C)CC4(C[C@H]3C[C@H]1C2)SCCS4
InChIInChI=1S/C21H32OS2/c1-19-4-3-14-7-16-9-18(22)12-20(16,2)10-15(14)8-17(19)11-21(13-19)23-5-6-24-21/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17-,19-,20+/m1/s1
InChIKeyUOGDBGBQCIZQBX-KWVJBRQOSA-N
MW364.62 g/mol
LogP5.77
Rot. Bonds

About (1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one

(1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one (PubChem CID 155808320) has the molecular formula C21H32OS2 and a molecular weight of 364.62 g/mol. Its IUPAC name is (1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one.

Molecular Properties

Compound Name(1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one
PubChem CID155808320
Molecular FormulaC21H32OS2
Molecular Weight364.62 g/mol
Exact Mass364.19
IUPAC Name(1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one
SMILESC[C@]12CC(=O)C[C@@H]1C[C@H]1CC[C@]3(C)CC4(C[C@H]3C[C@H]1C2)SCCS4
InChIInChI=1S/C21H32OS2/c1-19-4-3-14-7-16-9-18(22)12-20(16,2)10-15(14)8-17(19)11-21(13-19)23-5-6-24-21/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17-,19-,20+/m1/s1
InChIKeyUOGDBGBQCIZQBX-KWVJBRQOSA-N
XLogP5.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.62
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one?
The IUPAC name of (1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one (CID 155808320) is (1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one.
What is the SMILES notation for (1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one?
The canonical SMILES for (1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one is C[C@]12CC(=O)C[C@@H]1C[C@H]1CC[C@]3(C)CC4(C[C@H]3C[C@H]1C2)SCCS4.
What is the InChIKey of (1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one?
The InChIKey is UOGDBGBQCIZQBX-KWVJBRQOSA-N. The full InChI is InChI=1S/C21H32OS2/c1-19-4-3-14-7-16-9-18(22)12-20(16,2)10-15(14)8-17(19)11-21(13-19)23-5-6-24-21/h14-17H,3-13H2,1-2H3/t14-,15+,16+,17-,19-,20+/m1/s1.
What are the key properties of (1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one?
(1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one has a molecular weight of 364.62 g/mol, XLogP of 5.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3'R,7'R,10'R,12'S,16'S)-7',16'-dimethylspiro[1,3-dithiolane-2,5'-tetracyclo[8.7.0.03,7.012,16]heptadecane]-14'-one is sourced from PubChem (CID 155808320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).