2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C23H30O4S — CID 177249753

IUPAC2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)s1
InChIInChI=1S/C23H30O4S/c1-6-13-7-8-18(28-13)21(19-14(24)9-22(2,3)10-15(19)25)20-16(26)11-23(4,5)12-17(20)27/h7-8,21,24,26H,6,9-12H2,1-5H3
InChIKeyFWKFTKPZPYRQTP-UHFFFAOYSA-N
MW402.56 g/mol
LogP5.80
Rot. Bonds4

About 2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 177249753) has the molecular formula C23H30O4S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID177249753
Molecular FormulaC23H30O4S
Molecular Weight402.56 g/mol
Exact Mass402.19
IUPAC Name2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCCc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)s1
InChIInChI=1S/C23H30O4S/c1-6-13-7-8-18(28-13)21(19-14(24)9-22(2,3)10-15(19)25)20-16(26)11-23(4,5)12-17(20)27/h7-8,21,24,26H,6,9-12H2,1-5H3
InChIKeyFWKFTKPZPYRQTP-UHFFFAOYSA-N
XLogP5.80
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.56
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 177249753) is 2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CCc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)s1.
What is the InChIKey of 2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is FWKFTKPZPYRQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O4S/c1-6-13-7-8-18(28-13)21(19-14(24)9-22(2,3)10-15(19)25)20-16(26)11-23(4,5)12-17(20)27/h7-8,21,24,26H,6,9-12H2,1-5H3.
What are the key properties of 2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 402.56 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethylthiophen-2-yl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 177249753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).