2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane

C33H48O4 — CID 87443311

About 2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane

2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane (PubChem CID 87443311) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is 2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane.

Molecular Properties

• Compound Name: 2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
• PubChem CID: 87443311
• Molecular Formula: C33H48O4
• Molecular Weight: 508.74 g/mol
• Exact Mass: 508.36
• IUPAC Name: 2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
• SMILES: CC(C)c1cc(Cc2cc(C(C)C)c(OCC3(C)CO3)c(C(C)C)c2)cc(C(C)C)c1OCC1(C)CO1
• InChI: InChI=1S/C33H48O4/c1-20(2)26-12-24(13-27(21(3)4)30(26)34-16-32(9)18-36-32)11-25-14-28(22(5)6)31(29(15-25)23(7)8)35-17-33(10)19-37-33/h12-15,20-23H,11,16-19H2,1-10H3
• InChIKey: BONVLIMPQZVTRB-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.74
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane?

The IUPAC name of 2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane (CID 87443311) is 2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane.

What is the SMILES notation for 2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane?

The canonical SMILES for 2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane is CC(C)c1cc(Cc2cc(C(C)C)c(OCC3(C)CO3)c(C(C)C)c2)cc(C(C)C)c1OCC1(C)CO1.

What is the InChIKey of 2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane?

The InChIKey is BONVLIMPQZVTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O4/c1-20(2)26-12-24(13-27(21(3)4)30(26)34-16-32(9)18-36-32)11-25-14-28(22(5)6)31(29(15-25)23(7)8)35-17-33(10)19-37-33/h12-15,20-23H,11,16-19H2,1-10H3.

What are the key properties of 2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane?

2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane has a molecular weight of 508.74 g/mol, XLogP of 8.11, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[4-[[4-[(2-methyloxiran-2-yl)methoxy]-3,5-di(propan-2-yl)phenyl]methyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane is sourced from PubChem (CID 87443311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).