bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

C14H18O5 — CID 92525933

IUPACbis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESC=CCOC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@@H]1C(=O)OCC=C
InChIInChI=1S/C14H18O5/c1-3-5-17-13(15)9-7-11-12(19-11)8-10(9)14(16)18-6-4-2/h3-4,9-12H,1-2,5-8H2/t9-,10-,11-,12+/m0/s1
InChIKeyCATDJXLIBJDBGK-FIQHERPVSA-N
MW266.29 g/mol
LogP1.24
Rot. Bonds6

About bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 92525933) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID92525933
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namebis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESC=CCOC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@@H]1C(=O)OCC=C
InChIInChI=1S/C14H18O5/c1-3-5-17-13(15)9-7-11-12(19-11)8-10(9)14(16)18-6-4-2/h3-4,9-12H,1-2,5-8H2/t9-,10-,11-,12+/m0/s1
InChIKeyCATDJXLIBJDBGK-FIQHERPVSA-N
XLogP1.24
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 87574212
bis(prop-2-enyl) 4-methylcyclohexane-1,2-dicarboxylate
CID 21184997
1-O,2-O,4-O-tris(2-methylprop-2-enyl) 5-O-prop-2-enyl cyclohexane-1,2,4,5-tetracarboxylate
CID 22715251
prop-2-enyl oxetane-2-carboxylate
CID 174618210
bis(prop-2-enyl) cyclohexane-1,3-dicarboxylate
CID 22715247
diundecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 86223918
bis(2-methylbutyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 59090093
4-O-[8-(4-undecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxyoctyl] 3-O-undecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310677
4-O-[4-(4-nonoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl] 3-O-nonyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310635
4-O-[15-(4-dodecoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentadecyl] 3-O-dodecyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310748
4-O-[13-(4-butoxycarbonyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxytridecyl] 3-O-butyl 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 101310720
prop-2-enyl 3-(hydroxymethyl)oxirane-2-carboxylate
CID 19093089

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 92525933) is bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is C=CCOC(=O)[C@H]1C[C@@H]2O[C@@H]2C[C@@H]1C(=O)OCC=C.
What is the InChIKey of bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is CATDJXLIBJDBGK-FIQHERPVSA-N. The full InChI is InChI=1S/C14H18O5/c1-3-5-17-13(15)9-7-11-12(19-11)8-10(9)14(16)18-6-4-2/h3-4,9-12H,1-2,5-8H2/t9-,10-,11-,12+/m0/s1.
What are the key properties of bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) (1R,3S,4S,6S)-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 92525933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).