[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C22H34O6 — CID 118214226

IUPAC[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1CC(C(=O)OCC2CCC(COC(=O)C3CCC4OC4C3)CC2)CCO1
InChIInChI=1S/C22H34O6/c1-14-10-18(8-9-25-14)22(24)27-13-16-4-2-15(3-5-16)12-26-21(23)17-6-7-19-20(11-17)28-19/h14-20H,2-13H2,1H3
InChIKeyVKVAXZVOCYASJL-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.26
Rot. Bonds6

About [4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 118214226) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is [4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID118214226
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC1CC(C(=O)OCC2CCC(COC(=O)C3CCC4OC4C3)CC2)CCO1
InChIInChI=1S/C22H34O6/c1-14-10-18(8-9-25-14)22(24)27-13-16-4-2-15(3-5-16)12-26-21(23)17-6-7-19-20(11-17)28-19/h14-20H,2-13H2,1H3
InChIKeyVKVAXZVOCYASJL-UHFFFAOYSA-N
XLogP3.26
TPSA74.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 118214226) is [4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC1CC(C(=O)OCC2CCC(COC(=O)C3CCC4OC4C3)CC2)CCO1.
What is the InChIKey of [4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is VKVAXZVOCYASJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-14-10-18(8-9-25-14)22(24)27-13-16-4-2-15(3-5-16)12-26-21(23)17-6-7-19-20(11-17)28-19/h14-20H,2-13H2,1H3.
What are the key properties of [4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 394.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 118214226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).