[4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C23H34O5 — CID 89286397

About [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

[4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 89286397) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

• Compound Name: [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
• PubChem CID: 89286397
• Molecular Formula: C23H34O5
• Molecular Weight: 390.52 g/mol
• Exact Mass: 390.24
• IUPAC Name: [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
• SMILES: O=C(OCC1CCC(COC(=O)C2CC[C@@H]3CC3C2)CC1)C1CCC2OC2C1
• InChI: InChI=1S/C23H34O5/c24-22(17-6-5-16-9-19(16)10-17)26-12-14-1-3-15(4-2-14)13-27-23(25)18-7-8-20-21(11-18)28-20/h14-21H,1-13H2/t14?,15?,16-,17?,18?,19?,20?,21?/m1/s1
• InChIKey: BTLDNBKZLQYWGF-WIBOJXSSSA-N
• XLogP: 3.88
• TPSA: 65.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.52
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?

The IUPAC name of [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 89286397) is [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

What is the SMILES notation for [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?

The canonical SMILES for [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCC1CCC(COC(=O)C2CC[C@@H]3CC3C2)CC1)C1CCC2OC2C1.

What is the InChIKey of [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?

The InChIKey is BTLDNBKZLQYWGF-WIBOJXSSSA-N. The full InChI is InChI=1S/C23H34O5/c24-22(17-6-5-16-9-19(16)10-17)26-12-14-1-3-15(4-2-14)13-27-23(25)18-7-8-20-21(11-18)28-20/h14-21H,1-13H2/t14?,15?,16-,17?,18?,19?,20?,21?/m1/s1.

What are the key properties of [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?

[4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 89286397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).