trimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate

C17H22O8 — CID 101287054

IUPACtrimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate
SMILESCOC(=O)C1C2C3C(=O)OC2(C)CC(C)(C1C(=O)OC)C3C(=O)OC
InChIInChI=1S/C17H22O8/c1-16-6-17(2)9(7(12(18)22-3)10(16)14(20)23-4)8(13(19)25-17)11(16)15(21)24-5/h7-11H,6H2,1-5H3
InChIKeyRWFJIVAYHMEFTM-UHFFFAOYSA-N
MW354.36 g/mol
LogP0.33
Rot. Bonds3

About trimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate

trimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate (PubChem CID 101287054) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is trimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate
PubChem CID101287054
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Nametrimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate
SMILESCOC(=O)C1C2C3C(=O)OC2(C)CC(C)(C1C(=O)OC)C3C(=O)OC
InChIInChI=1S/C17H22O8/c1-16-6-17(2)9(7(12(18)22-3)10(16)14(20)23-4)8(13(19)25-17)11(16)15(21)24-5/h7-11H,6H2,1-5H3
InChIKeyRWFJIVAYHMEFTM-UHFFFAOYSA-N
XLogP0.33
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate?
The IUPAC name of trimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate (CID 101287054) is trimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate.
What is the SMILES notation for trimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate?
The canonical SMILES for trimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate is COC(=O)C1C2C3C(=O)OC2(C)CC(C)(C1C(=O)OC)C3C(=O)OC.
What is the InChIKey of trimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate?
The InChIKey is RWFJIVAYHMEFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O8/c1-16-6-17(2)9(7(12(18)22-3)10(16)14(20)23-4)8(13(19)25-17)11(16)15(21)24-5/h7-11H,6H2,1-5H3.
What are the key properties of trimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate?
trimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate has a molecular weight of 354.36 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 1,3-dimethyl-5-oxo-4-oxatricyclo[4.3.1.03,7]decane-8,9,10-tricarboxylate is sourced from PubChem (CID 101287054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).