(1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione

C12H18Cl2O4Si — CID 11313357

IUPAC(1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione
SMILESCOC1(OC)[C@@]2(Cl)C[C@H]([Si](C)(C)C)[C@]1(Cl)C(=O)C2=O
InChIInChI=1S/C12H18Cl2O4Si/c1-17-12(18-2)10(13)6-7(19(3,4)5)11(12,14)9(16)8(10)15/h7H,6H2,1-5H3/t7-,10+,11-/m0/s1
InChIKeyFIJQNRNWLWZPQC-XROYCOCOSA-N
MW325.26 g/mol
LogP2.19
Rot. Bonds3

About (1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione

(1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 11313357) has the molecular formula C12H18Cl2O4Si and a molecular weight of 325.26 g/mol. Its IUPAC name is (1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name(1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID11313357
Molecular FormulaC12H18Cl2O4Si
Molecular Weight325.26 g/mol
Exact Mass324.04
IUPAC Name(1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione
SMILESCOC1(OC)[C@@]2(Cl)C[C@H]([Si](C)(C)C)[C@]1(Cl)C(=O)C2=O
InChIInChI=1S/C12H18Cl2O4Si/c1-17-12(18-2)10(13)6-7(19(3,4)5)11(12,14)9(16)8(10)15/h7H,6H2,1-5H3/t7-,10+,11-/m0/s1
InChIKeyFIJQNRNWLWZPQC-XROYCOCOSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-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

(1S,2R,6S,7R)-1,7-dichloro-10,10-dimethoxy-4-oxatricyclo[5.2.1.02,6]decane-8,9-dione
CID 12989970
(1R,2R,7S,8S)-1,8-dichloro-11,11-dimethoxytricyclo[6.2.1.02,7]undecane-9,10-dione
CID 12989967
(1R,2R,3R,4R,7S,8R,15R,16S)-1,4,7,16-tetrachloro-19,19,20,20-tetramethoxyhexacyclo[14.2.1.14,7.02,15.03,8.09,14]icosa-9,11,13-triene-5,6,17,18-tetrone
CID 102264152
methyl (1R,2R,4S)-1,4,5,6-tetrachloro-7,7-dimethoxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13462419
(1R,2S,3R,5S,6S,7S,9S,10S)-2,3,5,6-tetrachloro-4,4-dimethoxypentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 98044432
1,9,10,11-tetrachloro-12,12-dimethoxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-ene-3,7-dione
CID 3743305
(1R,2S,6S,7R)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 98483372
(1R,2S,6S,7S)-1,2,4,5,6,7,8,9-octachloro-10,10-dimethoxytricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 98483371
(1R,2S,3R,6R,8S,10S)-1,10-dichloro-8-hydroxy-11,11-dimethoxy-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-9-one
CID 101081163
(1S,2S,6R,7R,9R)-1,7-dichloro-9-hydroxy-10,10-dimethoxy-9-prop-2-enyltricyclo[5.2.1.02,6]decan-8-one
CID 11232930
1,7,8-trichloro-9,10,10-trimethoxy-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5250870
(1S,2S,9R,10R,12R)-1,10-dichloro-12-hydroxy-13,13-dimethoxy-12-prop-2-enyltricyclo[8.2.1.02,9]tridecan-11-one
CID 11474365

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of (1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione (CID 11313357) is (1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for (1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for (1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione is COC1(OC)[C@@]2(Cl)C[C@H]([Si](C)(C)C)[C@]1(Cl)C(=O)C2=O.
What is the InChIKey of (1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is FIJQNRNWLWZPQC-XROYCOCOSA-N. The full InChI is InChI=1S/C12H18Cl2O4Si/c1-17-12(18-2)10(13)6-7(19(3,4)5)11(12,14)9(16)8(10)15/h7H,6H2,1-5H3/t7-,10+,11-/m0/s1.
What are the key properties of (1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione?
(1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 325.26 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-1,4-dichloro-7,7-dimethoxy-5-trimethylsilylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 11313357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).