dimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C16H20O5 — CID 10637375

IUPACdimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(CCC=C(C)C)C=C[C@@H]1O2
InChIInChI=1S/C16H20O5/c1-10(2)6-5-8-16-9-7-11(21-16)12(14(17)19-3)13(16)15(18)20-4/h6-7,9,11H,5,8H2,1-4H3/t11-,16+/m0/s1
InChIKeyBVNOHCKXYAOHTN-MEDUHNTESA-N
MW292.33 g/mol
LogP2.08
Rot. Bonds5

About dimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 10637375) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is dimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID10637375
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Namedimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(CCC=C(C)C)C=C[C@@H]1O2
InChIInChI=1S/C16H20O5/c1-10(2)6-5-8-16-9-7-11(21-16)12(14(17)19-3)13(16)15(18)20-4/h6-7,9,11H,5,8H2,1-4H3/t11-,16+/m0/s1
InChIKeyBVNOHCKXYAOHTN-MEDUHNTESA-N
XLogP2.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.08
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 (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 10637375) is dimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(CCC=C(C)C)C=C[C@@H]1O2.
What is the InChIKey of dimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is BVNOHCKXYAOHTN-MEDUHNTESA-N. The full InChI is InChI=1S/C16H20O5/c1-10(2)6-5-8-16-9-7-11(21-16)12(14(17)19-3)13(16)15(18)20-4/h6-7,9,11H,5,8H2,1-4H3/t11-,16+/m0/s1.
What are the key properties of dimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 292.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,4S)-1-(4-methylpent-3-enyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 10637375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).