ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate

C27H34O7 — CID 3574988

IUPACethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C27H34O7/c1-6-33-22(32)15-34-17-9-7-16(8-10-17)23(24-18(28)11-26(2,3)12-19(24)29)25-20(30)13-27(4,5)14-21(25)31/h7-10,23-24,30H,6,11-15H2,1-5H3
InChIKeyPCVOEVINOAWKRJ-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.49
Rot. Bonds7

About ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate

ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate (PubChem CID 3574988) has the molecular formula C27H34O7 and a molecular weight of 470.56 g/mol. Its IUPAC name is ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate
PubChem CID3574988
Molecular FormulaC27H34O7
Molecular Weight470.56 g/mol
Exact Mass470.23
IUPAC Nameethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C27H34O7/c1-6-33-22(32)15-34-17-9-7-16(8-10-17)23(24-18(28)11-26(2,3)12-19(24)29)25-20(30)13-27(4,5)14-21(25)31/h7-10,23-24,30H,6,11-15H2,1-5H3
InChIKeyPCVOEVINOAWKRJ-UHFFFAOYSA-N
XLogP4.49
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1068868
2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1105716
2-[(R)-[(6R)-2,6-dihydroxy-4,4-dimethylcyclohexen-1-yl]-(4-propoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 98118500
2-[(S)-(3-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 5449925
2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 42563939
2-[(2,3-dihydroxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 2837915
2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1035443
2-[(1S)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-5,5-dimethylcyclohexane-1,3-dione
CID 6919993
ethyl 3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(3-nitrophenyl)propanoate
CID 10473733
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
ethyl 2-[4-[4-amino-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]butyl]phenoxy]acetate
CID 173354706
ethyl 2-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenoxy]acetate
CID 170821085

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate (CID 3574988) is ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate?
The InChIKey is PCVOEVINOAWKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O7/c1-6-33-22(32)15-34-17-9-7-16(8-10-17)23(24-18(28)11-26(2,3)12-19(24)29)25-20(30)13-27(4,5)14-21(25)31/h7-10,23-24,30H,6,11-15H2,1-5H3.
What are the key properties of ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate?
ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate has a molecular weight of 470.56 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate is sourced from PubChem (CID 3574988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).