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

C27H30O4S — CID 177249749

IUPAC3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccccc3)s2)=C(O)C1
InChIInChI=1S/C27H30O4S/c1-26(2)12-17(28)23(18(29)13-26)25(24-19(30)14-27(3,4)15-20(24)31)22-11-10-21(32-22)16-8-6-5-7-9-16/h5-11,25,28,30H,12-15H2,1-4H3
InChIKeyFIYANPCLDSDSNU-UHFFFAOYSA-N
MW450.60 g/mol
LogP6.90
Rot. Bonds4

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

3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 177249749) has the molecular formula C27H30O4S and a molecular weight of 450.60 g/mol. Its IUPAC name is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID177249749
Molecular FormulaC27H30O4S
Molecular Weight450.60 g/mol
Exact Mass450.19
IUPAC Name3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccccc3)s2)=C(O)C1
InChIInChI=1S/C27H30O4S/c1-26(2)12-17(28)23(18(29)13-26)25(24-19(30)14-27(3,4)15-20(24)31)22-11-10-21(32-22)16-8-6-5-7-9-16/h5-11,25,28,30H,12-15H2,1-4H3
InChIKeyFIYANPCLDSDSNU-UHFFFAOYSA-N
XLogP6.90
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one (CID 177249749) is 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccccc3)s2)=C(O)C1.
What is the InChIKey of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is FIYANPCLDSDSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O4S/c1-26(2)12-17(28)23(18(29)13-26)25(24-19(30)14-27(3,4)15-20(24)31)22-11-10-21(32-22)16-8-6-5-7-9-16/h5-11,25,28,30H,12-15H2,1-4H3.
What are the key properties of 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 450.60 g/mol, XLogP of 6.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 177249749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).