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

C19H32O16S2-2 — CID 58623519

IUPAC[(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate
SMILESCOC[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
InChIInChI=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)/p-2/t10-,11-,12?,13-,14+,15?,16+,17?,18+,19?/m0/s1
InChIKeyKEAPEXHWOOEMMW-MSPSXBROSA-L
MW580.58 g/mol
LogP-3.10
Rot. Bonds13

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

[(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate (PubChem CID 58623519) has the molecular formula C19H32O16S2-2 and a molecular weight of 580.58 g/mol. Its IUPAC name is [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate.

Molecular Properties

Compound Name[(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate
PubChem CID58623519
Molecular FormulaC19H32O16S2-2
Molecular Weight580.58 g/mol
Exact Mass580.11
IUPAC Name[(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate
SMILESCOC[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
InChIInChI=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)/p-2/t10-,11-,12?,13-,14+,15?,16+,17?,18+,19?/m0/s1
InChIKeyKEAPEXHWOOEMMW-MSPSXBROSA-L
XLogP-3.10
TPSA228.70 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.58
LogP ≤ 5-3.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate with MolForge

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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-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate?
The IUPAC name of [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate (CID 58623519) is [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate.
What is the SMILES notation for [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate?
The canonical SMILES for [(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] 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-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate?
The InChIKey is KEAPEXHWOOEMMW-MSPSXBROSA-L. 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)/p-2/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-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate?
[(3R,4S,6S)-5-hydroxy-2-(hydroxymethyl)-4-(methoxymethyl)-6-[[(3R,5R,8S)-3-(methoxymethyl)-4-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate has a molecular weight of 580.58 g/mol, XLogP of -3.10, 13 rotatable bonds, 2 hydrogen bond donors, and 16 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-sulfonatooxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]methoxymethyl]-2-methyloxan-3-yl] sulfate is sourced from PubChem (CID 58623519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).