2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate

C23H27O4- — CID 134101898

IUPAC2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccccc2)=C([O-])C1
InChIInChI=1S/C23H28O4/c1-22(2)10-15(24)20(16(25)11-22)19(14-8-6-5-7-9-14)21-17(26)12-23(3,4)13-18(21)27/h5-9,19,24,26H,10-13H2,1-4H3/p-1
InChIKeyCOBPEFBBTXOMCZ-UHFFFAOYSA-M
MW367.47 g/mol
LogP3.97
Rot. Bonds3

About 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate

2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate (PubChem CID 134101898) has the molecular formula C23H27O4- and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
PubChem CID134101898
Molecular FormulaC23H27O4-
Molecular Weight367.47 g/mol
Exact Mass367.19
IUPAC Name2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccccc2)=C([O-])C1
InChIInChI=1S/C23H28O4/c1-22(2)10-15(24)20(16(25)11-22)19(14-8-6-5-7-9-14)21-17(26)12-23(3,4)13-18(21)27/h5-9,19,24,26H,10-13H2,1-4H3/p-1
InChIKeyCOBPEFBBTXOMCZ-UHFFFAOYSA-M
XLogP3.97
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate with MolForge

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Related Compounds

2-[furan-2-yl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 134118676
2-[(3-fluorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 4639904
2-[[4-(diethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 2936870
2-[(3,5-dichloro-4-hydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 5052450
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylfuran-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 4755205
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4924242
2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
CID 102125696
3-hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-hydroxy-3-methoxyphenyl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 7072911
3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one
CID 830732
(5S)-3-hydroxy-2-[[(4S)-2-hydroxy-4-methyl-6-oxocyclohexen-1-yl]-phenylmethyl]-5-methylcyclohex-2-en-1-one
CID 98084014
2-[(4-ethoxy-3-methoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 1299439
2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-phenylpropyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4922296

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The IUPAC name of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate (CID 134101898) is 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate.
What is the SMILES notation for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The canonical SMILES for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate is CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccccc2)=C([O-])C1.
What is the InChIKey of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The InChIKey is COBPEFBBTXOMCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28O4/c1-22(2)10-15(24)20(16(25)11-22)19(14-8-6-5-7-9-14)21-17(26)12-23(3,4)13-18(21)27/h5-9,19,24,26H,10-13H2,1-4H3/p-1.
What are the key properties of 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate has a molecular weight of 367.47 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethyl-3-oxocyclohexen-1-olate is sourced from PubChem (CID 134101898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).