[(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate

C19H34O16S2 — CID 58623520

About [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate

[(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate (PubChem CID 58623520) has the molecular formula C19H34O16S2 and a molecular weight of 582.60 g/mol. Its IUPAC name is [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate
• PubChem CID: 58623520
• Molecular Formula: C19H34O16S2
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.13
• IUPAC Name: [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate
• SMILES: COC[C@H]1OC2CO[C@@H](C1OS(=O)(=O)O)[C@H]2COC[C@@H]1OC(C)(CO)[C@H](OS(=O)(=O)O)[C@@H](COC)C1O
• InChI: InChI=1S/C19H34O16S2/c1-19(9-20)18(35-37(25,26)27)11(4-28-2)15(21)13(33-19)7-30-5-10-12-8-31-16(10)17(34-36(22,23)24)14(32-12)6-29-3/h10-18,20-21H,4-9H2,1-3H3,(H,22,23,24)(H,25,26,27)/t10-,11-,12?,13-,14+,15?,16+,17?,18+,19?/m0/s1
• InChIKey: KEAPEXHWOOEMMW-MSPSXBROSA-N
• XLogP: -2.42
• TPSA: 223.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.60
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate?

The IUPAC name of [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate (CID 58623520) is [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate.

What is the SMILES notation for [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate?

The canonical SMILES for [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate is COC[C@H]1OC2CO[C@@H](C1OS(=O)(=O)O)[C@H]2COC[C@@H]1OC(C)(CO)[C@H](OS(=O)(=O)O)[C@@H](COC)C1O.

What is the InChIKey of [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate?

The InChIKey is KEAPEXHWOOEMMW-MSPSXBROSA-N. The full InChI is InChI=1S/C19H34O16S2/c1-19(9-20)18(35-37(25,26)27)11(4-28-2)15(21)13(33-19)7-30-5-10-12-8-31-16(10)17(34-36(22,23)24)14(32-12)6-29-3/h10-18,20-21H,4-9H2,1-3H3,(H,22,23,24)(H,25,26,27)/t10-,11-,12?,13-,14+,15?,16+,17?,18+,19?/m0/s1.

What are the key properties of [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate?

[(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate has a molecular weight of 582.60 g/mol, XLogP of -2.42, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] hydrogen sulfate is sourced from PubChem (CID 58623520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).