4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol

C47H60O7 — CID 88854678

About 4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol

4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol (PubChem CID 88854678) has the molecular formula C47H60O7 and a molecular weight of 736.99 g/mol. Its IUPAC name is 4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol.

Molecular Properties

• Compound Name: 4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol
• PubChem CID: 88854678
• Molecular Formula: C47H60O7
• Molecular Weight: 736.99 g/mol
• Exact Mass: 736.43
• IUPAC Name: 4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol
• SMILES: CCC(C)(CC(O)COc1ccc(C(C)(C)c2ccc(OC(C)(CC)CC3CO3)cc2)cc1)Oc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1
• InChI: InChI=1S/C47H60O7/c1-9-46(7,53-40-23-15-35(16-24-40)45(5,6)34-13-21-39(22-14-34)50-31-43-32-52-43)27-37(48)29-49-38-19-11-33(12-20-38)44(3,4)36-17-25-41(26-18-36)54-47(8,10-2)28-42-30-51-42/h11-26,37,42-43,48H,9-10,27-32H2,1-8H3
• InChIKey: VEXYCGWMJICIRT-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 82.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.99
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
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 4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol?

The IUPAC name of 4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol (CID 88854678) is 4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol.

What is the SMILES notation for 4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol?

The canonical SMILES for 4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol is CCC(C)(CC(O)COc1ccc(C(C)(C)c2ccc(OC(C)(CC)CC3CO3)cc2)cc1)Oc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1.

What is the InChIKey of 4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol?

The InChIKey is VEXYCGWMJICIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H60O7/c1-9-46(7,53-40-23-15-35(16-24-40)45(5,6)34-13-21-39(22-14-34)50-31-43-32-52-43)27-37(48)29-49-38-19-11-33(12-20-38)44(3,4)36-17-25-41(26-18-36)54-47(8,10-2)28-42-30-51-42/h11-26,37,42-43,48H,9-10,27-32H2,1-8H3.

What are the key properties of 4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol?

4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol has a molecular weight of 736.99 g/mol, XLogP of 9.83, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[4-[2-[4-[2-methyl-1-(oxiran-2-yl)butan-2-yl]oxyphenyl]propan-2-yl]phenoxy]-4-[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]hexan-2-ol is sourced from PubChem (CID 88854678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).