tetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate

C24H25NO9S5 — CID 11114859

IUPACtetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC2(S1)C(C(=O)OCC)=C(C(=O)OCC)Sc1c2n(CC)c2c(=O)ssc12
InChIInChI=1S/C24H25NO9S5/c1-6-25-12-14(38-39-23(12)30)15-18(25)24(11(19(26)31-7-2)13(35-15)20(27)32-8-3)36-16(21(28)33-9-4)17(37-24)22(29)34-10-5/h6-10H2,1-5H3
InChIKeyMHWTZZRLRNBVRU-UHFFFAOYSA-N
MW631.80 g/mol
LogP4.60
Rot. Bonds9

About tetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate

tetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate (PubChem CID 11114859) has the molecular formula C24H25NO9S5 and a molecular weight of 631.80 g/mol. Its IUPAC name is tetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate
PubChem CID11114859
Molecular FormulaC24H25NO9S5
Molecular Weight631.80 g/mol
Exact Mass631.01
IUPAC Nametetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)SC2(S1)C(C(=O)OCC)=C(C(=O)OCC)Sc1c2n(CC)c2c(=O)ssc12
InChIInChI=1S/C24H25NO9S5/c1-6-25-12-14(38-39-23(12)30)15-18(25)24(11(19(26)31-7-2)13(35-15)20(27)32-8-3)36-16(21(28)33-9-4)17(37-24)22(29)34-10-5/h6-10H2,1-5H3
InChIKeyMHWTZZRLRNBVRU-UHFFFAOYSA-N
XLogP4.60
TPSA127.20 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.80
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate with MolForge

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Related Compounds

Tetramethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate
CID 101705107
CID 11158724
CID 11158724
CID 101704974
CID 101704974

Frequently Asked Questions

What is the IUPAC name of tetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate?
The IUPAC name of tetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate (CID 11114859) is tetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate.
What is the SMILES notation for tetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate?
The canonical SMILES for tetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate is CCOC(=O)C1=C(C(=O)OCC)SC2(S1)C(C(=O)OCC)=C(C(=O)OCC)Sc1c2n(CC)c2c(=O)ssc12.
What is the InChIKey of tetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate?
The InChIKey is MHWTZZRLRNBVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO9S5/c1-6-25-12-14(38-39-23(12)30)15-18(25)24(11(19(26)31-7-2)13(35-15)20(27)32-8-3)36-16(21(28)33-9-4)17(37-24)22(29)34-10-5/h6-10H2,1-5H3.
What are the key properties of tetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate?
tetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate has a molecular weight of 631.80 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 7'-ethyl-5'-oxospiro[1,3-dithiole-2,9'-3,4,12-trithia-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-triene]-4,5,10',11'-tetracarboxylate is sourced from PubChem (CID 11114859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).