6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one

C26H30O3S — CID 142653691

IUPAC6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one
SMILESCCc1c(C(Cc2ccc(C)cc2)CC2CC2)oc(=O)c(Cc2ccc(C)s2)c1O
InChIInChI=1S/C26H30O3S/c1-4-22-24(27)23(15-21-12-7-17(3)30-21)26(28)29-25(22)20(14-19-10-11-19)13-18-8-5-16(2)6-9-18/h5-9,12,19-20,27H,4,10-11,13-15H2,1-3H3
InChIKeyCUSNQMIFHFOAQJ-UHFFFAOYSA-N
MW422.59 g/mol
LogP6.30
Rot. Bonds8

About 6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one

6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one (PubChem CID 142653691) has the molecular formula C26H30O3S and a molecular weight of 422.59 g/mol. Its IUPAC name is 6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one.

Molecular Properties

Compound Name6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one
PubChem CID142653691
Molecular FormulaC26H30O3S
Molecular Weight422.59 g/mol
Exact Mass422.19
IUPAC Name6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one
SMILESCCc1c(C(Cc2ccc(C)cc2)CC2CC2)oc(=O)c(Cc2ccc(C)s2)c1O
InChIInChI=1S/C26H30O3S/c1-4-22-24(27)23(15-21-12-7-17(3)30-21)26(28)29-25(22)20(14-19-10-11-19)13-18-8-5-16(2)6-9-18/h5-9,12,19-20,27H,4,10-11,13-15H2,1-3H3
InChIKeyCUSNQMIFHFOAQJ-UHFFFAOYSA-N
XLogP6.30
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.59
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one?
The IUPAC name of 6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one (CID 142653691) is 6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one.
What is the SMILES notation for 6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one?
The canonical SMILES for 6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one is CCc1c(C(Cc2ccc(C)cc2)CC2CC2)oc(=O)c(Cc2ccc(C)s2)c1O.
What is the InChIKey of 6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one?
The InChIKey is CUSNQMIFHFOAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3S/c1-4-22-24(27)23(15-21-12-7-17(3)30-21)26(28)29-25(22)20(14-19-10-11-19)13-18-8-5-16(2)6-9-18/h5-9,12,19-20,27H,4,10-11,13-15H2,1-3H3.
What are the key properties of 6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one?
6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one has a molecular weight of 422.59 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-cyclopropyl-3-(4-methylphenyl)propan-2-yl]-5-ethyl-4-hydroxy-3-[(5-methylthiophen-2-yl)methyl]pyran-2-one is sourced from PubChem (CID 142653691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).