(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione

C25H28O6 — CID 101448114

IUPAC(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)C(C)(C)C(=O)[C@H]3[C@@H]2c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C25H28O6/c1-25(2)23(26)21-19(13-7-9-15(28-3)17(11-13)30-5)20(22(21)24(25)27)14-8-10-16(29-4)18(12-14)31-6/h7-12,19-22H,1-6H3/t19-,20+,21+,22-
InChIKeySQMJELQKVHHEFU-ZDNVTZCJSA-N
MW424.49 g/mol
LogP4.01
Rot. Bonds6

About (1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione

(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione (PubChem CID 101448114) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is (1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione.

Molecular Properties

Compound Name(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione
PubChem CID101448114
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione
SMILESCOc1ccc([C@@H]2[C@H]3C(=O)C(C)(C)C(=O)[C@H]3[C@@H]2c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C25H28O6/c1-25(2)23(26)21-19(13-7-9-15(28-3)17(11-13)30-5)20(22(21)24(25)27)14-8-10-16(29-4)18(12-14)31-6/h7-12,19-22H,1-6H3/t19-,20+,21+,22-
InChIKeySQMJELQKVHHEFU-ZDNVTZCJSA-N
XLogP4.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 166441849
4-[(1R,2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 16756782
azane;4-cyclopropyl-1,2-dimethoxybenzene
CID 23170558
(8R)-8-(3,4-dimethoxyphenyl)-1-methyl-2,6-diazabicyclo[2.2.2]octane-3,5-dione
CID 52905656
methyl 2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-5,5-dimethyl-4,6-dioxooxan-3-yl]acetate
CID 7347240
4-[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-1,2-dimethoxybenzene
CID 71406141
3-(3,4-dimethoxyphenyl)azetidine
CID 75355862
4-(3,4-dimethoxyphenyl)azetidin-2-one
CID 64667069
(1S,3aS,4S,6aS)-1,4-bis(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydropentalene-2,5-dione
CID 10364225
(1R,6S,7R,8R)-7-(3,4-dimethoxyphenyl)-3-methoxy-4,8-dimethylbicyclo[4.2.0]oct-3-ene-2,5-dione
CID 10806312
(4S)-4-(3,4-dimethoxyphenyl)-3,3-dimethylpyrrolidine
CID 129407376
3-(3,4-dimethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
CID 3352701

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione?
The IUPAC name of (1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione (CID 101448114) is (1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione.
What is the SMILES notation for (1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione?
The canonical SMILES for (1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione is COc1ccc([C@@H]2[C@H]3C(=O)C(C)(C)C(=O)[C@H]3[C@@H]2c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione?
The InChIKey is SQMJELQKVHHEFU-ZDNVTZCJSA-N. The full InChI is InChI=1S/C25H28O6/c1-25(2)23(26)21-19(13-7-9-15(28-3)17(11-13)30-5)20(22(21)24(25)27)14-8-10-16(29-4)18(12-14)31-6/h7-12,19-22H,1-6H3/t19-,20+,21+,22-.
What are the key properties of (1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione?
(1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione has a molecular weight of 424.49 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R,7S)-6,7-bis(3,4-dimethoxyphenyl)-3,3-dimethylbicyclo[3.2.0]heptane-2,4-dione is sourced from PubChem (CID 101448114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).