tetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C30H33NO10S3 — CID 3534522

IUPACtetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(OC)c2N(C(=O)CC(C)C)C1(C)C
InChIInChI=1S/C30H33NO10S3/c1-14(2)13-17(32)31-20-15(11-10-12-16(20)37-5)18-24(29(31,3)4)42-21(26(34)39-7)19(25(33)38-6)30(18)43-22(27(35)40-8)23(44-30)28(36)41-9/h10-12,14H,13H2,1-9H3
InChIKeyLMFIQDCVQZNPJH-UHFFFAOYSA-N
MW663.79 g/mol
LogP4.66
Rot. Bonds7

About tetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 3534522) has the molecular formula C30H33NO10S3 and a molecular weight of 663.79 g/mol. Its IUPAC name is tetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID3534522
Molecular FormulaC30H33NO10S3
Molecular Weight663.79 g/mol
Exact Mass663.13
IUPAC Nametetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(OC)c2N(C(=O)CC(C)C)C1(C)C
InChIInChI=1S/C30H33NO10S3/c1-14(2)13-17(32)31-20-15(11-10-12-16(20)37-5)18-24(29(31,3)4)42-21(26(34)39-7)19(25(33)38-6)30(18)43-22(27(35)40-8)23(44-30)28(36)41-9/h10-12,14H,13H2,1-9H3
InChIKeyLMFIQDCVQZNPJH-UHFFFAOYSA-N
XLogP4.66
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.79
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 3534522) is tetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cccc(OC)c2N(C(=O)CC(C)C)C1(C)C.
What is the InChIKey of tetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is LMFIQDCVQZNPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO10S3/c1-14(2)13-17(32)31-20-15(11-10-12-16(20)37-5)18-24(29(31,3)4)42-21(26(34)39-7)19(25(33)38-6)30(18)43-22(27(35)40-8)23(44-30)28(36)41-9/h10-12,14H,13H2,1-9H3.
What are the key properties of tetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 663.79 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 7'-methoxy-5',5'-dimethyl-6'-(3-methylbutanoyl)spiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 3534522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).