[5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate

C32H32O8S2 — CID 42646874

IUPAC[5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate
SMILESCOc1ccc(C2SCC(=O)C2C(=O)OC2=CC(C)(C)C=C(OC(=O)C3C(=O)CSC3c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C32H32O8S2/c1-32(2)14-22(39-30(35)26-24(33)16-41-28(26)18-5-9-20(37-3)10-6-18)13-23(15-32)40-31(36)27-25(34)17-42-29(27)19-7-11-21(38-4)12-8-19/h5-12,14-15,26-29H,13,16-17H2,1-4H3
InChIKeyIRXWQCJRCDJNMT-UHFFFAOYSA-N
MW608.73 g/mol
LogP5.63
Rot. Bonds8

About [5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate

[5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate (PubChem CID 42646874) has the molecular formula C32H32O8S2 and a molecular weight of 608.73 g/mol. Its IUPAC name is [5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate.

Molecular Properties

Compound Name[5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate
PubChem CID42646874
Molecular FormulaC32H32O8S2
Molecular Weight608.73 g/mol
Exact Mass608.15
IUPAC Name[5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate
SMILESCOc1ccc(C2SCC(=O)C2C(=O)OC2=CC(C)(C)C=C(OC(=O)C3C(=O)CSC3c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C32H32O8S2/c1-32(2)14-22(39-30(35)26-24(33)16-41-28(26)18-5-9-20(37-3)10-6-18)13-23(15-32)40-31(36)27-25(34)17-42-29(27)19-7-11-21(38-4)12-8-19/h5-12,14-15,26-29H,13,16-17H2,1-4H3
InChIKeyIRXWQCJRCDJNMT-UHFFFAOYSA-N
XLogP5.63
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate with MolForge

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Related Compounds

methyl 3-(4-methoxyphenyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 174326111
3-(4-methoxyphenyl)-2,2-dimethylcyclopentan-1-one
CID 102450234
5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carboxylic acid
CID 18961071
methyl 3-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanoate
CID 3402208
ditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 41032739
diethyl (1S,2S,3R,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 42560003
2-(4-methoxyphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 42814433
2-ethyl-3-(4-methoxyphenyl)-2-methylcyclobutan-1-one
CID 81416060
(6R)-6-(4-methoxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
CID 723175
methyl 6-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]hexanoate
CID 3806298
bis(prop-2-enyl) 4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 3245327
(2S)-3-(1-adamantylmethyl)-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
CID 7072882

Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate?
The IUPAC name of [5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate (CID 42646874) is [5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate.
What is the SMILES notation for [5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate?
The canonical SMILES for [5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate is COc1ccc(C2SCC(=O)C2C(=O)OC2=CC(C)(C)C=C(OC(=O)C3C(=O)CSC3c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of [5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate?
The InChIKey is IRXWQCJRCDJNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O8S2/c1-32(2)14-22(39-30(35)26-24(33)16-41-28(26)18-5-9-20(37-3)10-6-18)13-23(15-32)40-31(36)27-25(34)17-42-29(27)19-7-11-21(38-4)12-8-19/h5-12,14-15,26-29H,13,16-17H2,1-4H3.
What are the key properties of [5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate?
[5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate has a molecular weight of 608.73 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-methoxyphenyl)-4-oxothiolane-3-carbonyl]oxy-3,3-dimethylcyclohexa-1,4-dien-1-yl] 2-(4-methoxyphenyl)-4-oxothiolane-3-carboxylate is sourced from PubChem (CID 42646874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).