tetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate

C21H18O8S3 — CID 2880857

IUPACtetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(c1ccccc1)=CSC(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C21H18O8S3/c1-26-17(22)13-14(18(23)27-2)30-10-12(11-8-6-5-7-9-11)21(13)31-15(19(24)28-3)16(32-21)20(25)29-4/h5-10H,1-4H3
InChIKeyOLXASILZWBELNZ-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.11
Rot. Bonds5

About tetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate

tetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate (PubChem CID 2880857) has the molecular formula C21H18O8S3 and a molecular weight of 494.57 g/mol. Its IUPAC name is tetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate
PubChem CID2880857
Molecular FormulaC21H18O8S3
Molecular Weight494.57 g/mol
Exact Mass494.02
IUPAC Nametetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(c1ccccc1)=CSC(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C21H18O8S3/c1-26-17(22)13-14(18(23)27-2)30-10-12(11-8-6-5-7-9-11)21(13)31-15(19(24)28-3)16(32-21)20(25)29-4/h5-10H,1-4H3
InChIKeyOLXASILZWBELNZ-UHFFFAOYSA-N
XLogP3.11
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate?
The IUPAC name of tetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate (CID 2880857) is tetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate.
What is the SMILES notation for tetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate?
The canonical SMILES for tetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate is COC(=O)C1=C(C(=O)OC)SC2(S1)C(c1ccccc1)=CSC(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of tetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate?
The InChIKey is OLXASILZWBELNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O8S3/c1-26-17(22)13-14(18(23)27-2)30-10-12(11-8-6-5-7-9-11)21(13)31-15(19(24)28-3)16(32-21)20(25)29-4/h5-10H,1-4H3.
What are the key properties of tetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate?
tetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate has a molecular weight of 494.57 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 10-phenyl-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate is sourced from PubChem (CID 2880857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).