phenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate

C28H23NO7S2 — CID 11489716

IUPACphenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate
SMILESO=C1C[C@H](c2ccccc2)N(C(=O)Oc2ccccc2)[C@@H]2C1=CC[C@H]1[C@@H]2S(=O)(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C28H23NO7S2/c30-22-17-21(18-9-3-1-4-10-18)29(28(31)36-19-11-5-2-6-12-19)26-20(22)15-16-25-27(26)38(34,35)24-14-8-7-13-23(24)37(25,32)33/h1-15,21,25-27H,16-17H2/t21-,25+,26-,27+/m1/s1
InChIKeyUBJJVCJFXBSORR-DXXVALNZSA-N
MW549.63 g/mol
LogP3.90
Rot. Bonds2

About phenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate

phenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate (PubChem CID 11489716) has the molecular formula C28H23NO7S2 and a molecular weight of 549.63 g/mol. Its IUPAC name is phenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate.

Molecular Properties

Compound Namephenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate
PubChem CID11489716
Molecular FormulaC28H23NO7S2
Molecular Weight549.63 g/mol
Exact Mass549.09
IUPAC Namephenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate
SMILESO=C1C[C@H](c2ccccc2)N(C(=O)Oc2ccccc2)[C@@H]2C1=CC[C@H]1[C@@H]2S(=O)(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C28H23NO7S2/c30-22-17-21(18-9-3-1-4-10-18)29(28(31)36-19-11-5-2-6-12-19)26-20(22)15-16-25-27(26)38(34,35)24-14-8-7-13-23(24)37(25,32)33/h1-15,21,25-27H,16-17H2/t21-,25+,26-,27+/m1/s1
InChIKeyUBJJVCJFXBSORR-DXXVALNZSA-N
XLogP3.90
TPSA114.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.63
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze phenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate?
The IUPAC name of phenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate (CID 11489716) is phenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate.
What is the SMILES notation for phenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate?
The canonical SMILES for phenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate is O=C1C[C@H](c2ccccc2)N(C(=O)Oc2ccccc2)[C@@H]2C1=CC[C@H]1[C@@H]2S(=O)(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of phenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate?
The InChIKey is UBJJVCJFXBSORR-DXXVALNZSA-N. The full InChI is InChI=1S/C28H23NO7S2/c30-22-17-21(18-9-3-1-4-10-18)29(28(31)36-19-11-5-2-6-12-19)26-20(22)15-16-25-27(26)38(34,35)24-14-8-7-13-23(24)37(25,32)33/h1-15,21,25-27H,16-17H2/t21-,25+,26-,27+/m1/s1.
What are the key properties of phenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate?
phenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate has a molecular weight of 549.63 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (2R,6aS,12aR,12bR)-4,7,7,12,12-pentaoxo-2-phenyl-2,3,6,6a,12a,12b-hexahydro-[1,4]benzodithiino[3,2-h]quinoline-1-carboxylate is sourced from PubChem (CID 11489716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).