7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate

C34H50O9 — CID 160970130

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate (PubChem CID 160970130) has the molecular formula C34H50O9 and a molecular weight of 602.77 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate.

Molecular Properties

• Compound Name: 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate
• PubChem CID: 160970130
• Molecular Formula: C34H50O9
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.35
• IUPAC Name: 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate
• SMILES: O=C(CCCCCC(=O)C1CC2OC2CC1C(=O)CCCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1
• InChI: InChI=1S/C34H50O9/c35-25(7-3-1-5-9-33(37)39-19-21-11-13-27-29(15-21)41-27)23-17-31-32(43-31)18-24(23)26(36)8-4-2-6-10-34(38)40-20-22-12-14-28-30(16-22)42-28/h21-24,27-32H,1-20H2
• InChIKey: JZMYAYRKGAHDLG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 124.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate?

The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate (CID 160970130) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate.

What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate?

The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate is O=C(CCCCCC(=O)C1CC2OC2CC1C(=O)CCCCCC(=O)OCC1CCC2OC2C1)OCC1CCC2OC2C1.

What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate?

The InChIKey is JZMYAYRKGAHDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O9/c35-25(7-3-1-5-9-33(37)39-19-21-11-13-27-29(15-21)41-27)23-17-31-32(43-31)18-24(23)26(36)8-4-2-6-10-34(38)40-20-22-12-14-28-30(16-22)42-28/h21-24,27-32H,1-20H2.

What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate?

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate has a molecular weight of 602.77 g/mol, XLogP of 5.04, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-[4-[7-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-7-oxoheptanoyl]-7-oxabicyclo[4.1.0]heptan-3-yl]-7-oxoheptanoate is sourced from PubChem (CID 160970130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).