dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate

C18H22O6 — CID 101251136

IUPACdimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate
SMILESCCCCC1=C[C@@H]2[C@@H]3O[C@@](C)(C(C(=O)OC)=C3C(=O)OC)[C@@H]2C1=O
InChIInChI=1S/C18H22O6/c1-5-6-7-9-8-10-12(14(9)19)18(2)13(17(21)23-4)11(15(10)24-18)16(20)22-3/h8,10,12,15H,5-7H2,1-4H3/t10-,12-,15-,18+/m0/s1
InChIKeyPTAHVCNYVVHWAW-GHPXYFHISA-N
MW334.37 g/mol
LogP1.73
Rot. Bonds5

About dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate

dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate (PubChem CID 101251136) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate
PubChem CID101251136
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namedimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate
SMILESCCCCC1=C[C@@H]2[C@@H]3O[C@@](C)(C(C(=O)OC)=C3C(=O)OC)[C@@H]2C1=O
InChIInChI=1S/C18H22O6/c1-5-6-7-9-8-10-12(14(9)19)18(2)13(17(21)23-4)11(15(10)24-18)16(20)22-3/h8,10,12,15H,5-7H2,1-4H3/t10-,12-,15-,18+/m0/s1
InChIKeyPTAHVCNYVVHWAW-GHPXYFHISA-N
XLogP1.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate (CID 101251136) is dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate is CCCCC1=C[C@@H]2[C@@H]3O[C@@](C)(C(C(=O)OC)=C3C(=O)OC)[C@@H]2C1=O.
What is the InChIKey of dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate?
The InChIKey is PTAHVCNYVVHWAW-GHPXYFHISA-N. The full InChI is InChI=1S/C18H22O6/c1-5-6-7-9-8-10-12(14(9)19)18(2)13(17(21)23-4)11(15(10)24-18)16(20)22-3/h8,10,12,15H,5-7H2,1-4H3/t10-,12-,15-,18+/m0/s1.
What are the key properties of dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate?
dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate has a molecular weight of 334.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,6R,7R)-4-butyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate is sourced from PubChem (CID 101251136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).