[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C15H22O6 — CID 58862956

IUPAC[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C15H22O6/c1-9(2)13(17)19-7-11(16)8-20-14(18)10-4-5-15(3)12(6-10)21-15/h10-12,16H,1,4-8H2,2-3H3
InChIKeyBGFKJOAXOKCDJA-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.97
Rot. Bonds6

About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 58862956) has the molecular formula C15H22O6 and a molecular weight of 298.34 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID58862956
Molecular FormulaC15H22O6
Molecular Weight298.34 g/mol
Exact Mass298.14
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C1CCC2(C)OC2C1
InChIInChI=1S/C15H22O6/c1-9(2)13(17)19-7-11(16)8-20-14(18)10-4-5-15(3)12(6-10)21-15/h10-12,16H,1,4-8H2,2-3H3
InChIKeyBGFKJOAXOKCDJA-UHFFFAOYSA-N
XLogP0.97
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.97
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] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 58862956) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is C=C(C)C(=O)OCC(O)COC(=O)C1CCC2(C)OC2C1.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is BGFKJOAXOKCDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O6/c1-9(2)13(17)19-7-11(16)8-20-14(18)10-4-5-15(3)12(6-10)21-15/h10-12,16H,1,4-8H2,2-3H3.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 0.97, 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] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 58862956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).