(2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C42H84O6S2 — CID 57059595

IUPAC(2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCSCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H84O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-49-35-37(34-47-42-41(46)40(45)39(44)38(33-43)48-42)36-50-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-46H,3-36H2,1-2H3/t38-,39-,40+,41-,42+/m1/s1
InChIKeyFZSYXJMHBGAQFH-DJLQKWJRSA-N
MW749.26 g/mol
LogP10.85
Rot. Bonds38

About (2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 57059595) has the molecular formula C42H84O6S2 and a molecular weight of 749.26 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID57059595
Molecular FormulaC42H84O6S2
Molecular Weight749.26 g/mol
Exact Mass748.57
IUPAC Name(2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCSCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CSCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H84O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-49-35-37(34-47-42-41(46)40(45)39(44)38(33-43)48-42)36-50-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-46H,3-36H2,1-2H3/t38-,39-,40+,41-,42+/m1/s1
InChIKeyFZSYXJMHBGAQFH-DJLQKWJRSA-N
XLogP10.85
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.26
LogP ≤ 510.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 57059595) is (2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCSCC(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CSCCCCCCCCCCCCCCCC.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FZSYXJMHBGAQFH-DJLQKWJRSA-N. The full InChI is InChI=1S/C42H84O6S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-49-35-37(34-47-42-41(46)40(45)39(44)38(33-43)48-42)36-50-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-46H,3-36H2,1-2H3/t38-,39-,40+,41-,42+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 749.26 g/mol, XLogP of 10.85, 38 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 57059595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).