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

C27H27NO9S3 — CID 3125482

IUPACtetramethyl 5',5'-dimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCC(=O)N1c2ccccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C
InChIInChI=1S/C27H27NO9S3/c1-8-15(29)28-14-12-10-9-11-13(14)16-21(26(28,2)3)38-18(23(31)35-5)17(22(30)34-4)27(16)39-19(24(32)36-6)20(40-27)25(33)37-7/h9-12H,8H2,1-7H3
InChIKeyQYAANLCKAAAWBQ-UHFFFAOYSA-N
MW605.71 g/mol
LogP4.01
Rot. Bonds5

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

tetramethyl 5',5'-dimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3125482) has the molecular formula C27H27NO9S3 and a molecular weight of 605.71 g/mol. Its IUPAC name is tetramethyl 5',5'-dimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 5',5'-dimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3125482
Molecular FormulaC27H27NO9S3
Molecular Weight605.71 g/mol
Exact Mass605.08
IUPAC Nametetramethyl 5',5'-dimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCCC(=O)N1c2ccccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C
InChIInChI=1S/C27H27NO9S3/c1-8-15(29)28-14-12-10-9-11-13(14)16-21(26(28,2)3)38-18(23(31)35-5)17(22(30)34-4)27(16)39-19(24(32)36-6)20(40-27)25(33)37-7/h9-12H,8H2,1-7H3
InChIKeyQYAANLCKAAAWBQ-UHFFFAOYSA-N
XLogP4.01
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.71
LogP ≤ 54.01
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'-dimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 5',5'-dimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3125482) is tetramethyl 5',5'-dimethyl-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'-dimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 5',5'-dimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is CCC(=O)N1c2ccccc2C2=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'-dimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is QYAANLCKAAAWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO9S3/c1-8-15(29)28-14-12-10-9-11-13(14)16-21(26(28,2)3)38-18(23(31)35-5)17(22(30)34-4)27(16)39-19(24(32)36-6)20(40-27)25(33)37-7/h9-12H,8H2,1-7H3.
What are the key properties of tetramethyl 5',5'-dimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 5',5'-dimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 605.71 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 5',5'-dimethyl-6'-propanoylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3125482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).