(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C32H60O11S — CID 70401508

About (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70401508) has the molecular formula C32H60O11S and a molecular weight of 652.89 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 70401508
• Molecular Formula: C32H60O11S
• Molecular Weight: 652.89 g/mol
• Exact Mass: 652.39
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: C=C(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CSCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C32H60O11S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-44-21-22(2)20-40-31-29(39)27(37)30(24(19-34)42-31)43-32-28(38)26(36)25(35)23(18-33)41-32/h23-39H,2-21H2,1H3/t23-,24-,25+,26+,27-,28-,29-,30+,31-,32-/m1/s1
• InChIKey: JHRVZLHFTCVVHE-RBOHGFKESA-N
• XLogP: 2.40
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.89
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70401508) is (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=C(CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CSCCCCCCCCCCCCCCCC.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is JHRVZLHFTCVVHE-RBOHGFKESA-N. The full InChI is InChI=1S/C32H60O11S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-44-21-22(2)20-40-31-29(39)27(37)30(24(19-34)42-31)43-32-28(38)26(36)25(35)23(18-33)41-32/h23-39H,2-21H2,1H3/t23-,24-,25+,26+,27-,28-,29-,30+,31-,32-/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 652.89 g/mol, XLogP of 2.40, 24 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[2-(hexadecylsulfanylmethyl)prop-2-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70401508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).