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

C23H28O6 — CID 2837915

IUPAC2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2O)C(=O)C1
InChIInChI=1S/C23H28O6/c1-22(2)8-14(25)19(15(26)9-22)18(12-6-5-7-13(24)21(12)29)20-16(27)10-23(3,4)11-17(20)28/h5-7,18-19,24,27,29H,8-11H2,1-4H3
InChIKeyLFMUVCJTXFHQRO-UHFFFAOYSA-N
MW400.47 g/mol
LogP3.96
Rot. Bonds3

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

2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 2837915) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is 2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID2837915
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2O)C(=O)C1
InChIInChI=1S/C23H28O6/c1-22(2)8-14(25)19(15(26)9-22)18(12-6-5-7-13(24)21(12)29)20-16(27)10-23(3,4)11-17(20)28/h5-7,18-19,24,27,29H,8-11H2,1-4H3
InChIKeyLFMUVCJTXFHQRO-UHFFFAOYSA-N
XLogP3.96
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 2837915) is 2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2O)C(=O)C1.
What is the InChIKey of 2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is LFMUVCJTXFHQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O6/c1-22(2)8-14(25)19(15(26)9-22)18(12-6-5-7-13(24)21(12)29)20-16(27)10-23(3,4)11-17(20)28/h5-7,18-19,24,27,29H,8-11H2,1-4H3.
What are the key properties of 2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 400.47 g/mol, XLogP of 3.96, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 2837915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).