(2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol

C40H66O7S2 — CID 143442674

About (2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol

(2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol (PubChem CID 143442674) has the molecular formula C40H66O7S2 and a molecular weight of 723.10 g/mol. Its IUPAC name is (2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol
• PubChem CID: 143442674
• Molecular Formula: C40H66O7S2
• Molecular Weight: 723.10 g/mol
• Exact Mass: 722.42
• IUPAC Name: (2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol
• SMILES: CCCCC(C)(C)c1cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
• InChI: InChI=1S/C40H66O7S2/c1-15-16-17-39(11,12)29-21-25(20-28(38(8,9)10)35(29)47-23-31(43)34(46)33(45)30(42)22-41)49-40(13,14)48-24-18-26(36(2,3)4)32(44)27(19-24)37(5,6)7/h18-21,30-31,33-34,41-46H,15-17,22-23H2,1-14H3/t30-,31+,33+,34+/m0/s1
• InChIKey: ROIOUBKSWHHMDW-WVBWOMQXSA-N
• XLogP: 8.19
• TPSA: 130.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.10
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 (2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol?

The IUPAC name of (2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol (CID 143442674) is (2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol.

What is the SMILES notation for (2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol?

The canonical SMILES for (2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol is CCCCC(C)(C)c1cc(SC(C)(C)Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO.

What is the InChIKey of (2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol?

The InChIKey is ROIOUBKSWHHMDW-WVBWOMQXSA-N. The full InChI is InChI=1S/C40H66O7S2/c1-15-16-17-39(11,12)29-21-25(20-28(38(8,9)10)35(29)47-23-31(43)34(46)33(45)30(42)22-41)49-40(13,14)48-24-18-26(36(2,3)4)32(44)27(19-24)37(5,6)7/h18-21,30-31,33-34,41-46H,15-17,22-23H2,1-14H3/t30-,31+,33+,34+/m0/s1.

What are the key properties of (2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol?

(2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol has a molecular weight of 723.10 g/mol, XLogP of 8.19, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 143442674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).