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

C20H38O12S — CID 71067553

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

(2S,4S,5S)-2-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(2-hydroxypropylsulfanyl)pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71067553) has the molecular formula C20H38O12S and a molecular weight of 502.58 g/mol. Its IUPAC name is (2S,4S,5S)-2-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(2-hydroxypropylsulfanyl)pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,4S,5S)-2-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(2-hydroxypropylsulfanyl)pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 71067553
• Molecular Formula: C20H38O12S
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.21
• IUPAC Name: (2S,4S,5S)-2-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(2-hydroxypropylsulfanyl)pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(O)CSCCCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O
• InChI: InChI=1S/C20H38O12S/c1-10(23)9-33-6-4-2-3-5-29-20-18(16(27)14(25)12(8-22)31-20)32-19-17(28)15(26)13(24)11(7-21)30-19/h10-28H,2-9H2,1H3/t10?,11?,12?,13-,14-,15+,16+,17?,18?,19+,20-/m1/s1
• InChIKey: UAGRMWMXXDFWDF-FDPPKVASSA-N
• XLogP: -3.09
• TPSA: 198.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	-3.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4S,5S)-2-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(2-hydroxypropylsulfanyl)pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71067553) is (2S,4S,5S)-2-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(2-hydroxypropylsulfanyl)pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2S,4S,5S)-2-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(2-hydroxypropylsulfanyl)pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(O)CSCCCCCO[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O.

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

The InChIKey is UAGRMWMXXDFWDF-FDPPKVASSA-N. The full InChI is InChI=1S/C20H38O12S/c1-10(23)9-33-6-4-2-3-5-29-20-18(16(27)14(25)12(8-22)31-20)32-19-17(28)15(26)13(24)11(7-21)30-19/h10-28H,2-9H2,1H3/t10?,11?,12?,13-,14-,15+,16+,17?,18?,19+,20-/m1/s1.

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

(2S,4S,5S)-2-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(2-hydroxypropylsulfanyl)pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 502.58 g/mol, XLogP of -3.09, 13 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-2-[(2R,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[5-(2-hydroxypropylsulfanyl)pentoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71067553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).