dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate

C12H16O6 — CID 12546460

IUPACdimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1O[C@@H](C(=O)OC)[C@@H]2CCC[C@H]1C2=O
InChIInChI=1S/C12H16O6/c1-16-11(14)9-6-4-3-5-7(8(6)13)10(18-9)12(15)17-2/h6-7,9-10H,3-5H2,1-2H3/t6-,7+,9-,10+
InChIKeyRWMPLPZKXGTZLL-OXMRFTEPSA-N
MW256.25 g/mol
LogP0.09
Rot. Bonds2

About dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate

dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate (PubChem CID 12546460) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate
PubChem CID12546460
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Namedimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1O[C@@H](C(=O)OC)[C@@H]2CCC[C@H]1C2=O
InChIInChI=1S/C12H16O6/c1-16-11(14)9-6-4-3-5-7(8(6)13)10(18-9)12(15)17-2/h6-7,9-10H,3-5H2,1-2H3/t6-,7+,9-,10+
InChIKeyRWMPLPZKXGTZLL-OXMRFTEPSA-N
XLogP0.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate (CID 12546460) is dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate is COC(=O)[C@H]1O[C@@H](C(=O)OC)[C@@H]2CCC[C@H]1C2=O.
What is the InChIKey of dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate?
The InChIKey is RWMPLPZKXGTZLL-OXMRFTEPSA-N. The full InChI is InChI=1S/C12H16O6/c1-16-11(14)9-6-4-3-5-7(8(6)13)10(18-9)12(15)17-2/h6-7,9-10H,3-5H2,1-2H3/t6-,7+,9-,10+.
What are the key properties of dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate?
dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate has a molecular weight of 256.25 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,4S,5R)-9-oxo-3-oxabicyclo[3.3.1]nonane-2,4-dicarboxylate is sourced from PubChem (CID 12546460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).