2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

C23H28O5 — CID 2833023

IUPAC2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2)C(=O)C1
InChIInChI=1S/C23H28O5/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(24)8-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-20,24,27H,9-12H2,1-4H3
InChIKeyCLQHKWHMJDYBFU-UHFFFAOYSA-N
MW384.47 g/mol
LogP4.25
Rot. Bonds3

About 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione

2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 2833023) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID2833023
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2)C(=O)C1
InChIInChI=1S/C23H28O5/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(24)8-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-20,24,27H,9-12H2,1-4H3
InChIKeyCLQHKWHMJDYBFU-UHFFFAOYSA-N
XLogP4.25
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 2833023) is 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2)C(=O)C1.
What is the InChIKey of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is CLQHKWHMJDYBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O5/c1-22(2)9-15(25)20(16(26)10-22)19(13-6-5-7-14(24)8-13)21-17(27)11-23(3,4)12-18(21)28/h5-8,19-20,24,27H,9-12H2,1-4H3.
What are the key properties of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 384.47 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-hydroxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 2833023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).