[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C14H20O6 — CID 58862989

IUPAC[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C1CCC2OC2C1
InChIInChI=1S/C14H20O6/c1-8(2)13(16)18-6-10(15)7-19-14(17)9-3-4-11-12(5-9)20-11/h9-12,15H,1,3-7H2,2H3
InChIKeyYWRRIUDLYNPMQY-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.58
Rot. Bonds6

About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58862989) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58862989
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C1CCC2OC2C1
InChIInChI=1S/C14H20O6/c1-8(2)13(16)18-6-10(15)7-19-14(17)9-3-4-11-12(5-9)20-11/h9-12,15H,1,3-7H2,2H3
InChIKeyYWRRIUDLYNPMQY-UHFFFAOYSA-N
XLogP0.58
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 58862989) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is C=C(C)C(=O)OCC(O)COC(=O)C1CCC2OC2C1.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is YWRRIUDLYNPMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6/c1-8(2)13(16)18-6-10(15)7-19-14(17)9-3-4-11-12(5-9)20-11/h9-12,15H,1,3-7H2,2H3.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58862989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).