(2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C26H52O14SSi — CID 58059583

About (2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58059583) has the molecular formula C26H52O14SSi and a molecular weight of 648.84 g/mol. Its IUPAC name is (2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 58059583
• Molecular Formula: C26H52O14SSi
• Molecular Weight: 648.84 g/mol
• Exact Mass: 648.28
• IUPAC Name: (2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CO[Si](CCCSCCCCCCCCO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)(OC)OC
• InChI: InChI=1S/C26H52O14SSi/c1-34-42(35-2,36-3)14-10-13-41-12-9-7-5-4-6-8-11-37-25-23(33)21(31)24(18(16-28)39-25)40-26-22(32)20(30)19(29)17(15-27)38-26/h17-33H,4-16H2,1-3H3/t17?,18?,19-,20-,21+,22?,23?,24-,25+,26-/m0/s1
• InChIKey: KLHONKHJDJVONJ-FNOSHJOUSA-N
• XLogP: -1.03
• TPSA: 206.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	648.84
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58059583) is (2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CO[Si](CCCSCCCCCCCCO[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H](O)C1O)(OC)OC.

What is the InChIKey of (2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is KLHONKHJDJVONJ-FNOSHJOUSA-N. The full InChI is InChI=1S/C26H52O14SSi/c1-34-42(35-2,36-3)14-10-13-41-12-9-7-5-4-6-8-11-37-25-23(33)21(31)24(18(16-28)39-25)40-26-22(32)20(30)19(29)17(15-27)38-26/h17-33H,4-16H2,1-3H3/t17?,18?,19-,20-,21+,22?,23?,24-,25+,26-/m0/s1.

What are the key properties of (2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 648.84 g/mol, XLogP of -1.03, 21 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R)-2-[(3R,4R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[8-(3-trimethoxysilylpropylsulfanyl)octoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58059583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).