tetramethyl 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate

C22H20O9S3 — CID 11840428

IUPACtetramethyl 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(C=C(c3ccc(OC)cc3)SC(C(=O)OC)=C2C(=O)OC)S1
InChIInChI=1S/C22H20O9S3/c1-27-12-8-6-11(7-9-12)13-10-22(14(18(23)28-2)15(32-13)19(24)29-3)33-16(20(25)30-4)17(34-22)21(26)31-5/h6-10H,1-5H3
InChIKeyOROROXADGDHSAS-UHFFFAOYSA-N
MW524.59 g/mol
LogP3.12
Rot. Bonds6

About tetramethyl 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate

tetramethyl 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate (PubChem CID 11840428) has the molecular formula C22H20O9S3 and a molecular weight of 524.59 g/mol. Its IUPAC name is tetramethyl 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate
PubChem CID11840428
Molecular FormulaC22H20O9S3
Molecular Weight524.59 g/mol
Exact Mass524.03
IUPAC Nametetramethyl 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(C=C(c3ccc(OC)cc3)SC(C(=O)OC)=C2C(=O)OC)S1
InChIInChI=1S/C22H20O9S3/c1-27-12-8-6-11(7-9-12)13-10-22(14(18(23)28-2)15(32-13)19(24)29-3)33-16(20(25)30-4)17(34-22)21(26)31-5/h6-10H,1-5H3
InChIKeyOROROXADGDHSAS-UHFFFAOYSA-N
XLogP3.12
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 53.12
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 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate?
The IUPAC name of tetramethyl 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate (CID 11840428) is tetramethyl 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate.
What is the SMILES notation for tetramethyl 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate?
The canonical SMILES for tetramethyl 9-(4-methoxyphenyl)-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(C=C(c3ccc(OC)cc3)SC(C(=O)OC)=C2C(=O)OC)S1.
What is the InChIKey of tetramethyl 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate?
The InChIKey is OROROXADGDHSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O9S3/c1-27-12-8-6-11(7-9-12)13-10-22(14(18(23)28-2)15(32-13)19(24)29-3)33-16(20(25)30-4)17(34-22)21(26)31-5/h6-10H,1-5H3.
What are the key properties of tetramethyl 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate?
tetramethyl 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate has a molecular weight of 524.59 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 9-(4-methoxyphenyl)-1,4,8-trithiaspiro[4.5]deca-2,6,9-triene-2,3,6,7-tetracarboxylate is sourced from PubChem (CID 11840428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).