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

C18H22O6 — CID 11232905

IUPACdimethyl (1S,2R,6R,7R)-3,4-diethyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate
SMILESCCC1=C(CC)[C@@H]2[C@@H]3O[C@@](C)(C(C(=O)OC)=C3C(=O)OC)[C@@H]2C1=O
InChIInChI=1S/C18H22O6/c1-6-8-9(7-2)14(19)12-10(8)15-11(16(20)22-4)13(17(21)23-5)18(12,3)24-15/h10,12,15H,6-7H2,1-5H3/t10-,12-,15-,18+/m0/s1
InChIKeyJBZGXJLYSSWYOZ-GHPXYFHISA-N
MW334.37 g/mol
LogP1.73
Rot. Bonds4

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

dimethyl (1S,2R,6R,7R)-3,4-diethyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate (PubChem CID 11232905) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is dimethyl (1S,2R,6R,7R)-3,4-diethyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,6R,7R)-3,4-diethyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate
PubChem CID11232905
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Namedimethyl (1S,2R,6R,7R)-3,4-diethyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate
SMILESCCC1=C(CC)[C@@H]2[C@@H]3O[C@@](C)(C(C(=O)OC)=C3C(=O)OC)[C@@H]2C1=O
InChIInChI=1S/C18H22O6/c1-6-8-9(7-2)14(19)12-10(8)15-11(16(20)22-4)13(17(21)23-5)18(12,3)24-15/h10,12,15H,6-7H2,1-5H3/t10-,12-,15-,18+/m0/s1
InChIKeyJBZGXJLYSSWYOZ-GHPXYFHISA-N
XLogP1.73
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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,2R,6R,7R)-3,4-diethyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate with MolForge

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Related Compounds

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4-Methyl-5-[4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione
CID 74400476
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CID 162399469
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CID 10804452
dimethyl (1S,2S,11R,12R)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate
CID 11099186
dimethyl (1R,2S,11R,12S)-15-oxatetracyclo[10.2.1.02,11.03,10]pentadeca-3(10),13-diene-13,14-dicarboxylate
CID 11782116
Dibutyl 2,4,4-trimethyl-6-oxocyclohexene-1,3-dicarboxylate
CID 140656557
Dimethyl 5,6-diacetyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
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CID 175891131

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,6R,7R)-3,4-diethyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,6R,7R)-3,4-diethyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate (CID 11232905) is dimethyl (1S,2R,6R,7R)-3,4-diethyl-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,2R,6R,7R)-3,4-diethyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,6R,7R)-3,4-diethyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate is CCC1=C(CC)[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,2R,6R,7R)-3,4-diethyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate?
The InChIKey is JBZGXJLYSSWYOZ-GHPXYFHISA-N. The full InChI is InChI=1S/C18H22O6/c1-6-8-9(7-2)14(19)12-10(8)15-11(16(20)22-4)13(17(21)23-5)18(12,3)24-15/h10,12,15H,6-7H2,1-5H3/t10-,12-,15-,18+/m0/s1.
What are the key properties of dimethyl (1S,2R,6R,7R)-3,4-diethyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate?
dimethyl (1S,2R,6R,7R)-3,4-diethyl-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, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,6R,7R)-3,4-diethyl-7-methyl-5-oxo-10-oxatricyclo[5.2.1.02,6]deca-3,8-diene-8,9-dicarboxylate is sourced from PubChem (CID 11232905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).