3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione

C25H30O6 — CID 171919273

IUPAC3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC23C(=O)CC(C)(C)CC3=O)c(OC)c1
InChIInChI=1S/C25H30O6/c1-23(2)10-16(26)21-18(11-23)31-25(19(27)12-24(3,4)13-20(25)28)22(21)15-8-7-14(29-5)9-17(15)30-6/h7-9,22H,10-13H2,1-6H3
InChIKeyJJQPJCXWCSKTJL-UHFFFAOYSA-N
MW426.51 g/mol
LogP4.16
Rot. Bonds3

About 3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione

3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione (PubChem CID 171919273) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
PubChem CID171919273
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
SMILESCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC23C(=O)CC(C)(C)CC3=O)c(OC)c1
InChIInChI=1S/C25H30O6/c1-23(2)10-16(26)21-18(11-23)31-25(19(27)12-24(3,4)13-20(25)28)22(21)15-8-7-14(29-5)9-17(15)30-6/h7-9,22H,10-13H2,1-6H3
InChIKeyJJQPJCXWCSKTJL-UHFFFAOYSA-N
XLogP4.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 1107067
3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 102223154
methyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1099463
(5S)-5-(2,4-dimethoxyphenyl)-8,8-dimethyl-5,7,9,10-tetrahydro-4H-[1,2,5]oxadiazolo[3,4-b][1,4]benzodiazepin-6-one
CID 135886227
methyl (1S,9S)-5-methoxy-13,13-dimethyl-15-oxo-8,10-dioxatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11(16)-tetraene-17-carboxylate
CID 101457418
2-amino-4-(6-methoxynaphthalen-1-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 132819823
(8S)-8-(2,4-dimethoxyphenyl)-11,11-dimethyl-7,8,10,12-tetrahydrobenzo[a][4,7]phenanthrolin-9-one
CID 1142161
pentyl (4S)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38988760
butyl (4R)-4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7086072
9-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1034970
9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1102746
(4R)-4-(2,4-dimethoxyphenyl)-3,7,7-trimethyl-1-phenyl-4,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136798221

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione (CID 171919273) is 3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione is COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC23C(=O)CC(C)(C)CC3=O)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
The InChIKey is JJQPJCXWCSKTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O6/c1-23(2)10-16(26)21-18(11-23)31-25(19(27)12-24(3,4)13-20(25)28)22(21)15-8-7-14(29-5)9-17(15)30-6/h7-9,22H,10-13H2,1-6H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione has a molecular weight of 426.51 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione is sourced from PubChem (CID 171919273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).