tetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C28H29NO9S3 — CID 2847981

IUPACtetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCC(=O)N1c2ccc(C)cc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C
InChIInChI=1S/C28H29NO9S3/c1-9-16(30)29-15-11-10-13(2)12-14(15)17-22(27(29,3)4)39-19(24(32)36-6)18(23(31)35-5)28(17)40-20(25(33)37-7)21(41-28)26(34)38-8/h10-12H,9H2,1-8H3
InChIKeyGDXHNMUURDFSTP-UHFFFAOYSA-N
MW619.74 g/mol
LogP4.32
Rot. Bonds5

About tetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 2847981) has the molecular formula C28H29NO9S3 and a molecular weight of 619.74 g/mol. Its IUPAC name is tetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID2847981
Molecular FormulaC28H29NO9S3
Molecular Weight619.74 g/mol
Exact Mass619.10
IUPAC Nametetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCC(=O)N1c2ccc(C)cc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C
InChIInChI=1S/C28H29NO9S3/c1-9-16(30)29-15-11-10-13(2)12-14(15)17-22(27(29,3)4)39-19(24(32)36-6)18(23(31)35-5)28(17)40-20(25(33)37-7)21(41-28)26(34)38-8/h10-12H,9H2,1-8H3
InChIKeyGDXHNMUURDFSTP-UHFFFAOYSA-N
XLogP4.32
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.74
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 2847981) is tetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is CCC(=O)N1c2ccc(C)cc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C.
What is the InChIKey of tetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is GDXHNMUURDFSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO9S3/c1-9-16(30)29-15-11-10-13(2)12-14(15)17-22(27(29,3)4)39-19(24(32)36-6)18(23(31)35-5)28(17)40-20(25(33)37-7)21(41-28)26(34)38-8/h10-12H,9H2,1-8H3.
What are the key properties of tetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 619.74 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 5',5',9'-trimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 2847981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).