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

C21H40O10S — CID 70796435

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

(2R,4R,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 70796435) has the molecular formula C21H40O10S and a molecular weight of 484.61 g/mol. Its IUPAC name is (2R,4R,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,4R,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 70796435
• Molecular Formula: C21H40O10S
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.23
• IUPAC Name: (2R,4R,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCS[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)C(O)[C@@H]1O
• InChI: InChI=1S/C21H40O10S/c1-2-3-4-5-6-7-8-9-32-21-18(28)16(26)19(13(11-23)30-21)31-20-17(27)15(25)14(24)12(10-22)29-20/h12-28H,2-11H2,1H3/t12?,13?,14-,15-,16?,17?,18+,19-,20-,21+/m1/s1
• InChIKey: AFOMEWLJBOWKCP-JHLMMDAYSA-N
• XLogP: -0.91
• TPSA: 169.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,4R,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 70796435) is (2R,4R,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

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

The canonical SMILES for (2R,4R,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCS[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@@H](O)C2O)C(O)[C@@H]1O.

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

The InChIKey is AFOMEWLJBOWKCP-JHLMMDAYSA-N. The full InChI is InChI=1S/C21H40O10S/c1-2-3-4-5-6-7-8-9-32-21-18(28)16(26)19(13(11-23)30-21)31-20-17(27)15(25)14(24)12(10-22)29-20/h12-28H,2-11H2,1H3/t12?,13?,14-,15-,16?,17?,18+,19-,20-,21+/m1/s1.

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

(2R,4R,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 484.61 g/mol, XLogP of -0.91, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5S)-2-[(3S,5S,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-nonylsulfanyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 70796435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).