(1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane

C20H20O4S — CID 10066859

IUPAC(1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane
SMILESc1ccc([C@@H]2OC[C@@H]3S[C@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@@H]3O2)cc1
InChIInChI=1S/C20H20O4S/c1-3-7-13(8-4-1)19-21-11-15-17(23-19)18-16(25-15)12-22-20(24-18)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2/t15-,16-,17+,18+,19+,20+/m0/s1
InChIKeyAZZHLSVJBCNNCA-VTYCOLDWSA-N
MW356.44 g/mol
LogP3.70
Rot. Bonds2

About (1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane

(1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane (PubChem CID 10066859) has the molecular formula C20H20O4S and a molecular weight of 356.44 g/mol. Its IUPAC name is (1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane.

Molecular Properties

Compound Name(1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane
PubChem CID10066859
Molecular FormulaC20H20O4S
Molecular Weight356.44 g/mol
Exact Mass356.11
IUPAC Name(1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane
SMILESc1ccc([C@@H]2OC[C@@H]3S[C@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@@H]3O2)cc1
InChIInChI=1S/C20H20O4S/c1-3-7-13(8-4-1)19-21-11-15-17(23-19)18-16(25-15)12-22-20(24-18)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2/t15-,16-,17+,18+,19+,20+/m0/s1
InChIKeyAZZHLSVJBCNNCA-VTYCOLDWSA-N
XLogP3.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane?
The IUPAC name of (1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane (CID 10066859) is (1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane.
What is the SMILES notation for (1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane?
The canonical SMILES for (1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane is c1ccc([C@@H]2OC[C@@H]3S[C@H]4CO[C@@H](c5ccccc5)O[C@H]4[C@@H]3O2)cc1.
What is the InChIKey of (1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane?
The InChIKey is AZZHLSVJBCNNCA-VTYCOLDWSA-N. The full InChI is InChI=1S/C20H20O4S/c1-3-7-13(8-4-1)19-21-11-15-17(23-19)18-16(25-15)12-22-20(24-18)14-9-5-2-6-10-14/h1-10,15-20H,11-12H2/t15-,16-,17+,18+,19+,20+/m0/s1.
What are the key properties of (1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane?
(1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane has a molecular weight of 356.44 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7S,9S,12R)-4,12-diphenyl-3,5,11,13-tetraoxa-8-thiatricyclo[7.4.0.02,7]tridecane is sourced from PubChem (CID 10066859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).