[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate

C22H22O6S — CID 78236551

IUPAC[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate
SMILESCOc1ccc(C2=COC3CC(OC(=O)c4cccs4)CCC3C2=O)cc1OC
InChIInChI=1S/C22H22O6S/c1-25-17-8-5-13(10-19(17)26-2)16-12-27-18-11-14(6-7-15(18)21(16)23)28-22(24)20-4-3-9-29-20/h3-5,8-10,12,14-15,18H,6-7,11H2,1-2H3
InChIKeySCENSWFOSOMUDD-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.10
Rot. Bonds5

About [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate

[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate (PubChem CID 78236551) has the molecular formula C22H22O6S and a molecular weight of 414.48 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate
PubChem CID78236551
Molecular FormulaC22H22O6S
Molecular Weight414.48 g/mol
Exact Mass414.11
IUPAC Name[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate
SMILESCOc1ccc(C2=COC3CC(OC(=O)c4cccs4)CCC3C2=O)cc1OC
InChIInChI=1S/C22H22O6S/c1-25-17-8-5-13(10-19(17)26-2)16-12-27-18-11-14(6-7-15(18)21(16)23)28-22(24)20-4-3-9-29-20/h3-5,8-10,12,14-15,18H,6-7,11H2,1-2H3
InChIKeySCENSWFOSOMUDD-UHFFFAOYSA-N
XLogP4.10
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate (CID 78236551) is [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate is COc1ccc(C2=COC3CC(OC(=O)c4cccs4)CCC3C2=O)cc1OC.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate?
The InChIKey is SCENSWFOSOMUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6S/c1-25-17-8-5-13(10-19(17)26-2)16-12-27-18-11-14(6-7-15(18)21(16)23)28-22(24)20-4-3-9-29-20/h3-5,8-10,12,14-15,18H,6-7,11H2,1-2H3.
What are the key properties of [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate?
[3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 78236551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).