(2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol

C24H38O19S — CID 133083327

About (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol (PubChem CID 133083327) has the molecular formula C24H38O19S and a molecular weight of 662.62 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol
• PubChem CID: 133083327
• Molecular Formula: C24H38O19S
• Molecular Weight: 662.62 g/mol
• Exact Mass: 662.17
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@](S)(O[C@@H]2[C@H]3OC[C@@H]2O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]4[C@H]5OC[C@@H]4O[C@@H](O)[C@H]5O)O[C@H](CO)[C@H]2O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C24H38O19S/c25-1-5-10(28)17(13(31)22(38-5)40-15-7-3-35-18(15)12(30)21(34)37-7)41-23-14(32)19-16(8(39-23)4-36-19)43-24(44)20(33)11(29)9(27)6(2-26)42-24/h5-23,25-34,44H,1-4H2/t5-,6-,7+,8+,9+,10-,11+,12+,13-,14+,15+,16+,17+,18+,19+,20-,21-,22+,23+,24+/m1/s1
• InChIKey: XULDCDLAMSNVGP-FBFCLKMFSA-N
• XLogP: -7.40
• TPSA: 285.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	662.62
LogP ≤ 5	-7.40
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol (CID 133083327) is (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol is OC[C@H]1O[C@](S)(O[C@@H]2[C@H]3OC[C@@H]2O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]4[C@H]5OC[C@@H]4O[C@@H](O)[C@H]5O)O[C@H](CO)[C@H]2O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol?

The InChIKey is XULDCDLAMSNVGP-FBFCLKMFSA-N. The full InChI is InChI=1S/C24H38O19S/c25-1-5-10(28)17(13(31)22(38-5)40-15-7-3-35-18(15)12(30)21(34)37-7)41-23-14(32)19-16(8(39-23)4-36-19)43-24(44)20(33)11(29)9(27)6(2-26)42-24/h5-23,25-34,44H,1-4H2/t5-,6-,7+,8+,9+,10-,11+,12+,13-,14+,15+,16+,17+,18+,19+,20-,21-,22+,23+,24+/m1/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol has a molecular weight of 662.62 g/mol, XLogP of -7.40, 8 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[[(1S,3S,4S,5S,8S)-3-[(2S,3R,4S,5R,6R)-2-[[(1S,3R,4S,5S,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-6-(hydroxymethyl)-2-sulfanyloxane-3,4,5-triol is sourced from PubChem (CID 133083327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).