methyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate

C14H20O7 — CID 139210720

IUPACmethyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCOC(=O)C[C@H]1[C@H]2O[C@@H]([C@@H]3OC(C)(C)O[C@@H]32)[C@@H]1C(=O)OC
InChIInChI=1S/C14H20O7/c1-14(2)20-11-9-6(5-7(15)17-3)8(13(16)18-4)10(19-9)12(11)21-14/h6,8-12H,5H2,1-4H3/t6-,8-,9-,10-,11-,12+/m1/s1
InChIKeyVMPXXGBYOUXCQP-SYIBODKJSA-N
MW300.31 g/mol
LogP0.26
Rot. Bonds3

About methyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate

methyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 139210720) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID139210720
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Namemethyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCOC(=O)C[C@H]1[C@H]2O[C@@H]([C@@H]3OC(C)(C)O[C@@H]32)[C@@H]1C(=O)OC
InChIInChI=1S/C14H20O7/c1-14(2)20-11-9-6(5-7(15)17-3)8(13(16)18-4)10(19-9)12(11)21-14/h6,8-12H,5H2,1-4H3/t6-,8-,9-,10-,11-,12+/m1/s1
InChIKeyVMPXXGBYOUXCQP-SYIBODKJSA-N
XLogP0.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of methyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 139210720) is methyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for methyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for methyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate is COC(=O)C[C@H]1[C@H]2O[C@@H]([C@@H]3OC(C)(C)O[C@@H]32)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is VMPXXGBYOUXCQP-SYIBODKJSA-N. The full InChI is InChI=1S/C14H20O7/c1-14(2)20-11-9-6(5-7(15)17-3)8(13(16)18-4)10(19-9)12(11)21-14/h6,8-12H,5H2,1-4H3/t6-,8-,9-,10-,11-,12+/m1/s1.
What are the key properties of methyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate?
methyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 300.31 g/mol, XLogP of 0.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6S,7R,8R,9R)-9-(2-methoxy-2-oxoethyl)-4,4-dimethyl-3,5,10-trioxatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 139210720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).