(1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide

C18H14N2O4S — CID 27242942

IUPAC(1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide
SMILESO=S1(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2[C@@H]2ON=C(c3ccccc3)[C@@H]21
InChIInChI=1S/C18H14N2O4S/c21-25(22)17-13(11-7-3-1-4-8-11)19-23-15(17)16-18(25)14(20-24-16)12-9-5-2-6-10-12/h1-10,15-18H/t15-,16+,17-,18+
InChIKeyVIQQASIMUVGIFJ-USTZCAOPSA-N
MW354.39 g/mol
LogP1.76
Rot. Bonds2

About (1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide

(1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide (PubChem CID 27242942) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is (1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide.

Molecular Properties

Compound Name(1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide
PubChem CID27242942
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name(1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide
SMILESO=S1(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2[C@@H]2ON=C(c3ccccc3)[C@@H]21
InChIInChI=1S/C18H14N2O4S/c21-25(22)17-13(11-7-3-1-4-8-11)19-23-15(17)16-18(25)14(20-24-16)12-9-5-2-6-10-12/h1-10,15-18H/t15-,16+,17-,18+
InChIKeyVIQQASIMUVGIFJ-USTZCAOPSA-N
XLogP1.76
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide?
The IUPAC name of (1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide (CID 27242942) is (1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide.
What is the SMILES notation for (1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide?
The canonical SMILES for (1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide is O=S1(=O)[C@@H]2C(c3ccccc3)=NO[C@@H]2[C@@H]2ON=C(c3ccccc3)[C@@H]21.
What is the InChIKey of (1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide?
The InChIKey is VIQQASIMUVGIFJ-USTZCAOPSA-N. The full InChI is InChI=1S/C18H14N2O4S/c21-25(22)17-13(11-7-3-1-4-8-11)19-23-15(17)16-18(25)14(20-24-16)12-9-5-2-6-10-12/h1-10,15-18H/t15-,16+,17-,18+.
What are the key properties of (1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide?
(1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide has a molecular weight of 354.39 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S)-5,9-diphenyl-3,11-dioxa-7λ6-thia-4,10-diazatricyclo[6.3.0.02,6]undeca-4,9-diene 7,7-dioxide is sourced from PubChem (CID 27242942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).