1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol

C53H72O7S2 — CID 101207609

About 1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol

1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol (PubChem CID 101207609) has the molecular formula C53H72O7S2 and a molecular weight of 885.29 g/mol. Its IUPAC name is 1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol
• PubChem CID: 101207609
• Molecular Formula: C53H72O7S2
• Molecular Weight: 885.29 g/mol
• Exact Mass: 884.47
• IUPAC Name: 1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol
• SMILES: Cc1cc(OCC(O)COc2cc(C)c(Sc3cc(C(C)(C)C)c(OCC4CO4)cc3C)cc2C(C)(C)C)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(OCC2CO2)cc1C
• InChI: InChI=1S/C53H72O7S2/c1-31-17-42(38(50(5,6)7)21-46(31)61-48-23-40(52(11,12)13)44(19-33(48)3)59-29-36-27-55-36)57-25-35(54)26-58-43-18-32(2)47(22-39(43)51(8,9)10)62-49-24-41(53(14,15)16)45(20-34(49)4)60-30-37-28-56-37/h17-24,35-37,54H,25-30H2,1-16H3
• InChIKey: NHIFADSIPVERMB-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 82.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.29
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol?

The IUPAC name of 1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol (CID 101207609) is 1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol.

What is the SMILES notation for 1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol?

The canonical SMILES for 1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol is Cc1cc(OCC(O)COc2cc(C)c(Sc3cc(C(C)(C)C)c(OCC4CO4)cc3C)cc2C(C)(C)C)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(OCC2CO2)cc1C.

What is the InChIKey of 1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol?

The InChIKey is NHIFADSIPVERMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H72O7S2/c1-31-17-42(38(50(5,6)7)21-46(31)61-48-23-40(52(11,12)13)44(19-33(48)3)59-29-36-27-55-36)57-25-35(54)26-58-43-18-32(2)47(22-39(43)51(8,9)10)62-49-24-41(53(14,15)16)45(20-34(49)4)60-30-37-28-56-37/h17-24,35-37,54H,25-30H2,1-16H3.

What are the key properties of 1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol?

1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol has a molecular weight of 885.29 g/mol, XLogP of 12.79, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2-tert-butyl-4-[5-tert-butyl-2-methyl-4-(oxiran-2-ylmethoxy)phenyl]sulfanyl-5-methylphenoxy]propan-2-ol is sourced from PubChem (CID 101207609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).