dimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

C14H16O6 — CID 15247606

IUPACdimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=C1C(=C)[C@]2(C(C)=O)O[C@H]1[C@@H](C(=O)OC)[C@@H]2C(=O)OC
InChIInChI=1S/C14H16O6/c1-6-7(2)14(8(3)15)10(13(17)19-5)9(11(6)20-14)12(16)18-4/h9-11H,1-2H2,3-5H3/t9-,10+,11+,14+/m0/s1
InChIKeyJMBCDMMLVUDVFX-ICUOPCATSA-N
MW280.28 g/mol
LogP0.42
Rot. Bonds3

About dimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 15247606) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is dimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID15247606
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Namedimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESC=C1C(=C)[C@]2(C(C)=O)O[C@H]1[C@@H](C(=O)OC)[C@@H]2C(=O)OC
InChIInChI=1S/C14H16O6/c1-6-7(2)14(8(3)15)10(13(17)19-5)9(11(6)20-14)12(16)18-4/h9-11H,1-2H2,3-5H3/t9-,10+,11+,14+/m0/s1
InChIKeyJMBCDMMLVUDVFX-ICUOPCATSA-N
XLogP0.42
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 15247606) is dimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is C=C1C(=C)[C@]2(C(C)=O)O[C@H]1[C@@H](C(=O)OC)[C@@H]2C(=O)OC.
What is the InChIKey of dimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is JMBCDMMLVUDVFX-ICUOPCATSA-N. The full InChI is InChI=1S/C14H16O6/c1-6-7(2)14(8(3)15)10(13(17)19-5)9(11(6)20-14)12(16)18-4/h9-11H,1-2H2,3-5H3/t9-,10+,11+,14+/m0/s1.
What are the key properties of dimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 280.28 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3S,4S)-1-acetyl-5,6-dimethylidene-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 15247606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).