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

C25H28O4 — CID 1206127

IUPAC3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylprop-2-ynyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(C#Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=C(O)C1
InChIInChI=1S/C25H28O4/c1-24(2)12-18(26)22(19(27)13-24)17(11-10-16-8-6-5-7-9-16)23-20(28)14-25(3,4)15-21(23)29/h5-9,17,26,28H,12-15H2,1-4H3
InChIKeyQXCQIANZEOKUIY-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.06
Rot. Bonds2

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

3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylprop-2-ynyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 1206127) has the molecular formula C25H28O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylprop-2-ynyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylprop-2-ynyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID1206127
Molecular FormulaC25H28O4
Molecular Weight392.50 g/mol
Exact Mass392.20
IUPAC Name3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylprop-2-ynyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C(C(C#Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=C(O)C1
InChIInChI=1S/C25H28O4/c1-24(2)12-18(26)22(19(27)13-24)17(11-10-16-8-6-5-7-9-16)23-20(28)14-25(3,4)15-21(23)29/h5-9,17,26,28H,12-15H2,1-4H3
InChIKeyQXCQIANZEOKUIY-UHFFFAOYSA-N
XLogP5.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_F(1)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylprop-2-ynyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylprop-2-ynyl]-5,5-dimethylcyclohex-2-en-1-one (CID 1206127) is 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylprop-2-ynyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylprop-2-ynyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylprop-2-ynyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(C(C#Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=C(O)C1.
What is the InChIKey of 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylprop-2-ynyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is QXCQIANZEOKUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O4/c1-24(2)12-18(26)22(19(27)13-24)17(11-10-16-8-6-5-7-9-16)23-20(28)14-25(3,4)15-21(23)29/h5-9,17,26,28H,12-15H2,1-4H3.
What are the key properties of 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylprop-2-ynyl]-5,5-dimethylcyclohex-2-en-1-one?
3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylprop-2-ynyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 392.50 g/mol, XLogP of 5.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylprop-2-ynyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 1206127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).