7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate

C17H24O6 — CID 22961630

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate
SMILESC=CC(=O)OC1CC(C(=O)OCC2CCC3OC3C2)CCC1O
InChIInChI=1S/C17H24O6/c1-2-16(19)23-14-8-11(4-5-12(14)18)17(20)21-9-10-3-6-13-15(7-10)22-13/h2,10-15,18H,1,3-9H2
InChIKeyQLZYBJQAAQARID-UHFFFAOYSA-N
MW324.37 g/mol
LogP1.36
Rot. Bonds5

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate (PubChem CID 22961630) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate
PubChem CID22961630
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate
SMILESC=CC(=O)OC1CC(C(=O)OCC2CCC3OC3C2)CCC1O
InChIInChI=1S/C17H24O6/c1-2-16(19)23-14-8-11(4-5-12(14)18)17(20)21-9-10-3-6-13-15(7-10)22-13/h2,10-15,18H,1,3-9H2
InChIKeyQLZYBJQAAQARID-UHFFFAOYSA-N
XLogP1.36
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.36
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 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate (CID 22961630) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate is C=CC(=O)OC1CC(C(=O)OCC2CCC3OC3C2)CCC1O.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate?
The InChIKey is QLZYBJQAAQARID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O6/c1-2-16(19)23-14-8-11(4-5-12(14)18)17(20)21-9-10-3-6-13-15(7-10)22-13/h2,10-15,18H,1,3-9H2.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate has a molecular weight of 324.37 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-prop-2-enoyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 22961630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).