7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate

C19H28O6 — CID 20670929

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCC1CC(C(=O)OCC2CCC3OC3C2)CCC1O
InChIInChI=1S/C19H28O6/c1-11(2)18(21)24-10-14-8-13(4-5-15(14)20)19(22)23-9-12-3-6-16-17(7-12)25-16/h12-17,20H,1,3-10H2,2H3
InChIKeyHONZJEGBNRZACR-UHFFFAOYSA-N
MW352.43 g/mol
LogP1.99
Rot. Bonds6

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate (PubChem CID 20670929) has the molecular formula C19H28O6 and a molecular weight of 352.43 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate
PubChem CID20670929
Molecular FormulaC19H28O6
Molecular Weight352.43 g/mol
Exact Mass352.19
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate
SMILESC=C(C)C(=O)OCC1CC(C(=O)OCC2CCC3OC3C2)CCC1O
InChIInChI=1S/C19H28O6/c1-11(2)18(21)24-10-14-8-13(4-5-15(14)20)19(22)23-9-12-3-6-16-17(7-12)25-16/h12-17,20H,1,3-10H2,2H3
InChIKeyHONZJEGBNRZACR-UHFFFAOYSA-N
XLogP1.99
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.99
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-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate (CID 20670929) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate is C=C(C)C(=O)OCC1CC(C(=O)OCC2CCC3OC3C2)CCC1O.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The InChIKey is HONZJEGBNRZACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O6/c1-11(2)18(21)24-10-14-8-13(4-5-15(14)20)19(22)23-9-12-3-6-16-17(7-12)25-16/h12-17,20H,1,3-10H2,2H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4-hydroxy-3-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 1.99, 6 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-(2-methylprop-2-enoyloxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 20670929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).