[4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C22H33NO5 — CID 155350691

IUPAC[4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILES[H]/N=C(\OCC1CCC(COC(=O)C2CCC3OC3C2)CC1)C1CCC2OC2C1
InChIInChI=1S/C22H33NO5/c23-21(15-5-7-17-19(9-15)27-17)25-11-13-1-3-14(4-2-13)12-26-22(24)16-6-8-18-20(10-16)28-18/h13-20,23H,1-12H2/b23-21-
InChIKeyVGUJFRMYJRWGTK-LNVKXUELSA-N
MW391.51 g/mol
LogP3.46
Rot. Bonds6

About [4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 155350691) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is [4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID155350691
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name[4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILES[H]/N=C(\OCC1CCC(COC(=O)C2CCC3OC3C2)CC1)C1CCC2OC2C1
InChIInChI=1S/C22H33NO5/c23-21(15-5-7-17-19(9-15)27-17)25-11-13-1-3-14(4-2-13)12-26-22(24)16-6-8-18-20(10-16)28-18/h13-20,23H,1-12H2/b23-21-
InChIKeyVGUJFRMYJRWGTK-LNVKXUELSA-N
XLogP3.46
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 155350691) is [4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is [H]/N=C(\OCC1CCC(COC(=O)C2CCC3OC3C2)CC1)C1CCC2OC2C1.
What is the InChIKey of [4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is VGUJFRMYJRWGTK-LNVKXUELSA-N. The full InChI is InChI=1S/C22H33NO5/c23-21(15-5-7-17-19(9-15)27-17)25-11-13-1-3-14(4-2-13)12-26-22(24)16-6-8-18-20(10-16)28-18/h13-20,23H,1-12H2/b23-21-.
What are the key properties of [4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-oxabicyclo[4.1.0]heptane-3-carboximidoyloxymethyl)cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 155350691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).