2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C29H46O9 — CID 88923468

About 2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 88923468) has the molecular formula C29H46O9 and a molecular weight of 538.68 g/mol. Its IUPAC name is 2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

• Compound Name: 2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
• PubChem CID: 88923468
• Molecular Formula: C29H46O9
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.31
• IUPAC Name: 2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
• SMILES: CCC(COC(=O)C(C)CCC1OC1C)(COC(=O)C(C)CCC1OC1C)COC(=O)C1CCC2OC2C1
• InChI: InChI=1S/C29H46O9/c1-6-29(14-33-26(30)17(2)7-10-22-19(4)36-22,15-34-27(31)18(3)8-11-23-20(5)37-23)16-35-28(32)21-9-12-24-25(13-21)38-24/h17-25H,6-16H2,1-5H3
• InChIKey: WEKZMDLDTGECEF-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 116.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?

The IUPAC name of 2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 88923468) is 2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

What is the SMILES notation for 2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?

The canonical SMILES for 2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CCC(COC(=O)C(C)CCC1OC1C)(COC(=O)C(C)CCC1OC1C)COC(=O)C1CCC2OC2C1.

What is the InChIKey of 2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?

The InChIKey is WEKZMDLDTGECEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O9/c1-6-29(14-33-26(30)17(2)7-10-22-19(4)36-22,15-34-27(31)18(3)8-11-23-20(5)37-23)16-35-28(32)21-9-12-24-25(13-21)38-24/h17-25H,6-16H2,1-5H3.

What are the key properties of 2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?

2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 538.68 g/mol, XLogP of 3.99, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-bis[[2-methyl-4-(3-methyloxiran-2-yl)butanoyl]oxymethyl]butyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 88923468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).