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

C25H32O6 — CID 42563939

IUPAC2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(OC)c([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1
InChIInChI=1S/C25H32O6/c1-24(2)10-16(26)22(17(27)11-24)21(15-9-14(30-5)7-8-20(15)31-6)23-18(28)12-25(3,4)13-19(23)29/h7-9,21-22,28H,10-13H2,1-6H3/t21-/m0/s1
InChIKeyABCZVYUZMQXSFK-NRFANRHFSA-N
MW428.53 g/mol
LogP4.56
Rot. Bonds5

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

2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 42563939) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
PubChem CID42563939
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
SMILESCOc1ccc(OC)c([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1
InChIInChI=1S/C25H32O6/c1-24(2)10-16(26)22(17(27)11-24)21(15-9-14(30-5)7-8-20(15)31-6)23-18(28)12-25(3,4)13-19(23)29/h7-9,21-22,28H,10-13H2,1-6H3/t21-/m0/s1
InChIKeyABCZVYUZMQXSFK-NRFANRHFSA-N
XLogP4.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(2-phenylmethoxyphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1035443
2-[(S)-(2-chloro-5-nitrophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 7222383
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
2-[(R)-[4-(dimethylamino)phenyl]-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1068868
2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(4-phenylphenyl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 4924242
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-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1002498
2-[(S)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(3-methylthiophen-2-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione
CID 1105716
ethyl 2-[4-[(4,4-dimethyl-2,6-dioxocyclohexyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]phenoxy]acetate
CID 3574988
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-[(5-bromo-2,4-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 6963603
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51950723

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione (CID 42563939) is 2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is COc1ccc(OC)c([C@H](C2=C(O)CC(C)(C)CC2=O)C2C(=O)CC(C)(C)CC2=O)c1.
What is the InChIKey of 2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is ABCZVYUZMQXSFK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H32O6/c1-24(2)10-16(26)22(17(27)11-24)21(15-9-14(30-5)7-8-20(15)31-6)23-18(28)12-25(3,4)13-19(23)29/h7-9,21-22,28H,10-13H2,1-6H3/t21-/m0/s1.
What are the key properties of 2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione?
2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 428.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(2,5-dimethoxyphenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 42563939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).