3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

C28H40ClNO6 — CID 142025417

About 3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione

3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 142025417) has the molecular formula C28H40ClNO6 and a molecular weight of 522.08 g/mol. Its IUPAC name is 3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 142025417
• Molecular Formula: C28H40ClNO6
• Molecular Weight: 522.08 g/mol
• Exact Mass: 521.25
• IUPAC Name: 3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: Cc1nc(C=C(Cl)C2CC3(CC4CO4)OC3(C)CCCC(C)CCC(=O)C(C)(C)CCC(=O)O2)co1
• InChI: InChI=1S/C28H40ClNO6/c1-18-7-6-11-27(5)28(36-27,14-21-17-34-21)15-23(22(29)13-20-16-33-19(2)30-20)35-25(32)10-12-26(3,4)24(31)9-8-18/h13,16,18,21,23H,6-12,14-15,17H2,1-5H3
• InChIKey: ZZBGKDJUINFWNI-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 94.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.08
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione (CID 142025417) is 3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is Cc1nc(C=C(Cl)C2CC3(CC4CO4)OC3(C)CCCC(C)CCC(=O)C(C)(C)CCC(=O)O2)co1.

What is the InChIKey of 3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is ZZBGKDJUINFWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClNO6/c1-18-7-6-11-27(5)28(36-27,14-21-17-34-21)15-23(22(29)13-20-16-33-19(2)30-20)35-25(32)10-12-26(3,4)24(31)9-8-18/h13,16,18,21,23H,6-12,14-15,17H2,1-5H3.

What are the key properties of 3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione?

3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 522.08 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-chloro-2-(2-methyl-1,3-oxazol-4-yl)ethenyl]-8,8,12,16-tetramethyl-1-(oxiran-2-ylmethyl)-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 142025417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).