(2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol

C36H58O4S2 — CID 58593369

About (2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol

(2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol (PubChem CID 58593369) has the molecular formula C36H58O4S2 and a molecular weight of 618.99 g/mol. Its IUPAC name is (2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol.

Molecular Properties

• Compound Name: (2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol
• PubChem CID: 58593369
• Molecular Formula: C36H58O4S2
• Molecular Weight: 618.99 g/mol
• Exact Mass: 618.38
• IUPAC Name: (2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol
• SMILES: CC[C@@H](O)[C@H](O)COc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C
• InChI: InChI=1S/C36H58O4S2/c1-16-28(37)29(38)21-40-31-26(34(8,9)10)19-23(20-27(31)35(11,12)13)42-36(14,15)41-22-17-24(32(2,3)4)30(39)25(18-22)33(5,6)7/h17-20,28-29,37-39H,16,21H2,1-15H3/t28-,29-/m1/s1
• InChIKey: RYJCTDIXDHBPAS-FQLXRVMXSA-N
• XLogP: 9.71
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.99
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol?

The IUPAC name of (2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol (CID 58593369) is (2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol.

What is the SMILES notation for (2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol?

The canonical SMILES for (2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol is CC[C@@H](O)[C@H](O)COc1c(C(C)(C)C)cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1C(C)(C)C.

What is the InChIKey of (2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol?

The InChIKey is RYJCTDIXDHBPAS-FQLXRVMXSA-N. The full InChI is InChI=1S/C36H58O4S2/c1-16-28(37)29(38)21-40-31-26(34(8,9)10)19-23(20-27(31)35(11,12)13)42-36(14,15)41-22-17-24(32(2,3)4)30(39)25(18-22)33(5,6)7/h17-20,28-29,37-39H,16,21H2,1-15H3/t28-,29-/m1/s1.

What are the key properties of (2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol?

(2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol has a molecular weight of 618.99 g/mol, XLogP of 9.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol is sourced from PubChem (CID 58593369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).