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

C25H30O6 — CID 1107067

IUPAC(3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
SMILESCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC23C(=O)CC(C)(C)CC3=O)cc1OC
InChIInChI=1S/C25H30O6/c1-23(2)10-15(26)21-18(11-23)31-25(19(27)12-24(3,4)13-20(25)28)22(21)14-7-8-16(29-5)17(9-14)30-6/h7-9,22H,10-13H2,1-6H3/t22-/m1/s1
InChIKeyLWEOGRXFPIITSY-JOCHJYFZSA-N
MW426.51 g/mol
LogP4.16
Rot. Bonds3

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

(3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione (PubChem CID 1107067) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is (3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione.

Molecular Properties

Compound Name(3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
PubChem CID1107067
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name(3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
SMILESCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC23C(=O)CC(C)(C)CC3=O)cc1OC
InChIInChI=1S/C25H30O6/c1-23(2)10-15(26)21-18(11-23)31-25(19(27)12-24(3,4)13-20(25)28)22(21)14-7-8-16(29-5)17(9-14)30-6/h7-9,22H,10-13H2,1-6H3/t22-/m1/s1
InChIKeyLWEOGRXFPIITSY-JOCHJYFZSA-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

3-(2,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 171919273
3-(4-bromophenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione
CID 102223154
12-(3,4-dimethoxyphenyl)-3-hydroxy-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 102098013
9-(3,4-dimethoxyphenyl)-2,2,7,7-tetramethyl-3,6,8,9-tetrahydro-1H-xanthene-4,5-dione
CID 23909393
(4R)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinazoline-2,5-dione
CID 7571677
4-(3,4-dimethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
CID 3162351
2-methoxy-5-(3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-xanthen-9-yl)benzoic acid
CID 1345443
5-(3,4-dimethoxyphenyl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[b]phenanthridin-4-one
CID 3096338
2-amino-3-(1,3-benzothiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
CID 44541463
(4R)-4-(3,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 985666
9-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1102746
9-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1034970

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
The IUPAC name of (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) is (3R)-3-(3,4-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 (3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
The canonical SMILES for (3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione is COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)OC23C(=O)CC(C)(C)CC3=O)cc1OC.
What is the InChIKey of (3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
The InChIKey is LWEOGRXFPIITSY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30O6/c1-23(2)10-15(26)21-18(11-23)31-25(19(27)12-24(3,4)13-20(25)28)22(21)14-7-8-16(29-5)17(9-14)30-6/h7-9,22H,10-13H2,1-6H3/t22-/m1/s1.
What are the key properties of (3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione?
(3R)-3-(3,4-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 (3R)-3-(3,4-dimethoxyphenyl)-5',5',6,6-tetramethylspiro[5,7-dihydro-3H-1-benzofuran-2,2'-cyclohexane]-1',3',4-trione is sourced from PubChem (CID 1107067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).