dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C10H12O5 — CID 90679333

IUPACdimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C10H12O5/c1-13-9(11)7-5-3-4-6(15-5)8(7)10(12)14-2/h3-8H,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyJYJBURATEMWQOS-DKXJUACHSA-N
MW212.20 g/mol
LogP-0.10
Rot. Bonds2

About dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 90679333) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID90679333
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Namedimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2C=C[C@@H]1O2
InChIInChI=1S/C10H12O5/c1-13-9(11)7-5-3-4-6(15-5)8(7)10(12)14-2/h3-8H,1-2H3/t5-,6-,7-,8+/m0/s1
InChIKeyJYJBURATEMWQOS-DKXJUACHSA-N
XLogP-0.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 90679333) is dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2C=C[C@@H]1O2.
What is the InChIKey of dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is JYJBURATEMWQOS-DKXJUACHSA-N. The full InChI is InChI=1S/C10H12O5/c1-13-9(11)7-5-3-4-6(15-5)8(7)10(12)14-2/h3-8H,1-2H3/t5-,6-,7-,8+/m0/s1.
What are the key properties of dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 212.20 g/mol, XLogP of -0.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3R,4S)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 90679333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).