bis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

C15H18O6 — CID 71729999

IUPACbis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESC=CCOC(=O)C1(C(=O)OCC=C)C[C@@H]2C(=O)O[C@]2(C)C1
InChIInChI=1S/C15H18O6/c1-4-6-19-12(17)15(13(18)20-7-5-2)8-10-11(16)21-14(10,3)9-15/h4-5,10H,1-2,6-9H2,3H3/t10-,14-/m1/s1
InChIKeyUOSNSTJWIVKGER-QMTHXVAHSA-N
MW294.30 g/mol
LogP1.16
Rot. Bonds6

About bis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate

bis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (PubChem CID 71729999) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is bis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
PubChem CID71729999
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namebis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
SMILESC=CCOC(=O)C1(C(=O)OCC=C)C[C@@H]2C(=O)O[C@]2(C)C1
InChIInChI=1S/C15H18O6/c1-4-6-19-12(17)15(13(18)20-7-5-2)8-10-11(16)21-14(10,3)9-15/h4-5,10H,1-2,6-9H2,3H3/t10-,14-/m1/s1
InChIKeyUOSNSTJWIVKGER-QMTHXVAHSA-N
XLogP1.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate (CID 71729999) is bis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is C=CCOC(=O)C1(C(=O)OCC=C)C[C@@H]2C(=O)O[C@]2(C)C1.
What is the InChIKey of bis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
The InChIKey is UOSNSTJWIVKGER-QMTHXVAHSA-N. The full InChI is InChI=1S/C15H18O6/c1-4-6-19-12(17)15(13(18)20-7-5-2)8-10-11(16)21-14(10,3)9-15/h4-5,10H,1-2,6-9H2,3H3/t10-,14-/m1/s1.
What are the key properties of bis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate?
bis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate has a molecular weight of 294.30 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate is sourced from PubChem (CID 71729999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).