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

C36H58O6S2 — CID 91470428

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

(2R,3S,4R)-5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-1,2,3,4-tetrol (PubChem CID 91470428) has the molecular formula C36H58O6S2 and a molecular weight of 650.99 g/mol. Its IUPAC name is (2R,3S,4R)-5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-1,2,3,4-tetrol.

Molecular Properties

• Compound Name: (2R,3S,4R)-5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-1,2,3,4-tetrol
• PubChem CID: 91470428
• Molecular Formula: C36H58O6S2
• Molecular Weight: 650.99 g/mol
• Exact Mass: 650.37
• IUPAC Name: (2R,3S,4R)-5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-1,2,3,4-tetrol
• SMILES: CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC[C@@H](O)[C@@H](O)[C@H](O)CO)c(C(C)(C)C)c1
• InChI: InChI=1S/C36H58O6S2/c1-32(2,3)23-15-21(16-24(29(23)40)33(4,5)6)43-36(13,14)44-22-17-25(34(7,8)9)31(26(18-22)35(10,11)12)42-20-28(39)30(41)27(38)19-37/h15-18,27-28,30,37-41H,19-20H2,1-14H3/t27-,28-,30+/m1/s1
• InChIKey: ASAYUFGYRPATLB-QVKOCQLISA-N
• XLogP: 7.66
• TPSA: 110.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.99
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (2R,3S,4R)-5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-1,2,3,4-tetrol (CID 91470428) is (2R,3S,4R)-5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-1,2,3,4-tetrol.

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

The canonical SMILES for (2R,3S,4R)-5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-1,2,3,4-tetrol is CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC[C@@H](O)[C@@H](O)[C@H](O)CO)c(C(C)(C)C)c1.

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

The InChIKey is ASAYUFGYRPATLB-QVKOCQLISA-N. The full InChI is InChI=1S/C36H58O6S2/c1-32(2,3)23-15-21(16-24(29(23)40)33(4,5)6)43-36(13,14)44-22-17-25(34(7,8)9)31(26(18-22)35(10,11)12)42-20-28(39)30(41)27(38)19-37/h15-18,27-28,30,37-41H,19-20H2,1-14H3/t27-,28-,30+/m1/s1.

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

(2R,3S,4R)-5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-1,2,3,4-tetrol has a molecular weight of 650.99 g/mol, XLogP of 7.66, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R)-5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-1,2,3,4-tetrol is sourced from PubChem (CID 91470428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).