tetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C30H33NO9S3 — CID 99664500

IUPACtetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCC[C@H](C)C(=O)N1c2cc(C)ccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C
InChIInChI=1S/C30H33NO9S3/c1-10-15(3)24(32)31-17-13-14(2)11-12-16(17)18-23(29(31,4)5)41-20(26(34)38-7)19(25(33)37-6)30(18)42-21(27(35)39-8)22(43-30)28(36)40-9/h11-13,15H,10H2,1-9H3/t15-/m0/s1
InChIKeyLCJWBNQCTFKZOY-HNNXBMFYSA-N
MW647.79 g/mol
LogP4.96
Rot. Bonds6

About tetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 99664500) has the molecular formula C30H33NO9S3 and a molecular weight of 647.79 g/mol. Its IUPAC name is tetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID99664500
Molecular FormulaC30H33NO9S3
Molecular Weight647.79 g/mol
Exact Mass647.13
IUPAC Nametetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCC[C@H](C)C(=O)N1c2cc(C)ccc2C2=C(SC(C(=O)OC)=C(C(=O)OC)C23SC(C(=O)OC)=C(C(=O)OC)S3)C1(C)C
InChIInChI=1S/C30H33NO9S3/c1-10-15(3)24(32)31-17-13-14(2)11-12-16(17)18-23(29(31,4)5)41-20(26(34)38-7)19(25(33)37-6)30(18)42-21(27(35)39-8)22(43-30)28(36)40-9/h11-13,15H,10H2,1-9H3/t15-/m0/s1
InChIKeyLCJWBNQCTFKZOY-HNNXBMFYSA-N
XLogP4.96
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.79
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 99664500) is tetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is CC[C@H](C)C(=O)N1c2cc(C)ccc2C2=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',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is LCJWBNQCTFKZOY-HNNXBMFYSA-N. The full InChI is InChI=1S/C30H33NO9S3/c1-10-15(3)24(32)31-17-13-14(2)11-12-16(17)18-23(29(31,4)5)41-20(26(34)38-7)19(25(33)37-6)30(18)42-21(27(35)39-8)22(43-30)28(36)40-9/h11-13,15H,10H2,1-9H3/t15-/m0/s1.
What are the key properties of tetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 647.79 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 5',5',8'-trimethyl-6'-[(2S)-2-methylbutanoyl]spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 99664500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).