dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate

C22H18N2O5S — CID 98238392

IUPACdimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@]2(c3ccccc3)S[C@]1(c1ccccc1)c1nonc12
InChIInChI=1S/C22H18N2O5S/c1-27-19(25)15-16(20(26)28-2)22(14-11-7-4-8-12-14)18-17(23-29-24-18)21(15,30-22)13-9-5-3-6-10-13/h3-12,15-16H,1-2H3/t15-,16-,21+,22+/m1/s1
InChIKeyWMYNBFSSDULHTQ-DJDZNOHASA-N
MW422.46 g/mol
LogP2.90
Rot. Bonds4

About dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate

dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate (PubChem CID 98238392) has the molecular formula C22H18N2O5S and a molecular weight of 422.46 g/mol. Its IUPAC name is dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate
PubChem CID98238392
Molecular FormulaC22H18N2O5S
Molecular Weight422.46 g/mol
Exact Mass422.09
IUPAC Namedimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@]2(c3ccccc3)S[C@]1(c1ccccc1)c1nonc12
InChIInChI=1S/C22H18N2O5S/c1-27-19(25)15-16(20(26)28-2)22(14-11-7-4-8-12-14)18-17(23-29-24-18)21(15,30-22)13-9-5-3-6-10-13/h3-12,15-16H,1-2H3/t15-,16-,21+,22+/m1/s1
InChIKeyWMYNBFSSDULHTQ-DJDZNOHASA-N
XLogP2.90
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate?
The IUPAC name of dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate (CID 98238392) is dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate.
What is the SMILES notation for dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate?
The canonical SMILES for dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate is COC(=O)[C@H]1[C@H](C(=O)OC)[C@]2(c3ccccc3)S[C@]1(c1ccccc1)c1nonc12.
What is the InChIKey of dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate?
The InChIKey is WMYNBFSSDULHTQ-DJDZNOHASA-N. The full InChI is InChI=1S/C22H18N2O5S/c1-27-19(25)15-16(20(26)28-2)22(14-11-7-4-8-12-14)18-17(23-29-24-18)21(15,30-22)13-9-5-3-6-10-13/h3-12,15-16H,1-2H3/t15-,16-,21+,22+/m1/s1.
What are the key properties of dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate?
dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate has a molecular weight of 422.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate is sourced from PubChem (CID 98238392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).