[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,3R,4R,5R)-3-phenylmethoxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]sulfamic acid

C19H28N2O14S2 — CID 44604645

About [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,3R,4R,5R)-3-phenylmethoxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]sulfamic acid

[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,3R,4R,5R)-3-phenylmethoxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]sulfamic acid (PubChem CID 44604645) has the molecular formula C19H28N2O14S2 and a molecular weight of 572.57 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,3R,4R,5R)-3-phenylmethoxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]sulfamic acid.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,3R,4R,5R)-3-phenylmethoxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]sulfamic acid
• PubChem CID: 44604645
• Molecular Formula: C19H28N2O14S2
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.10
• IUPAC Name: [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,3R,4R,5R)-3-phenylmethoxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]sulfamic acid
• SMILES: O=S(=O)(O)N[C@H]1[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NS(=O)(=O)O)[C@@H]3OC[C@H]2O3)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C19H28N2O14S2/c22-6-10-14(23)15(24)12(20-36(25,26)27)19(33-10)35-16-11-8-32-18(34-11)13(21-37(28,29)30)17(16)31-7-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2,(H,25,26,27)(H,28,29,30)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-/m1/s1
• InChIKey: WOLZVAUXWQEJGT-DEIGWAEKSA-N
• XLogP: -3.33
• TPSA: 239.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	-3.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,3R,4R,5R)-3-phenylmethoxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]sulfamic acid (CID 44604645) is [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,3R,4R,5R)-3-phenylmethoxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]sulfamic acid.

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

The canonical SMILES for [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,3R,4R,5R)-3-phenylmethoxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]sulfamic acid is O=S(=O)(O)N[C@H]1[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NS(=O)(=O)O)[C@@H]3OC[C@H]2O3)O[C@H](CO)[C@@H](O)[C@@H]1O.

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

The InChIKey is WOLZVAUXWQEJGT-DEIGWAEKSA-N. The full InChI is InChI=1S/C19H28N2O14S2/c22-6-10-14(23)15(24)12(20-36(25,26)27)19(33-10)35-16-11-8-32-18(34-11)13(21-37(28,29)30)17(16)31-7-9-4-2-1-3-5-9/h1-5,10-24H,6-8H2,(H,25,26,27)(H,28,29,30)/t10-,11-,12-,13-,14-,15-,16-,17-,18-,19-/m1/s1.

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

[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,3R,4R,5R)-3-phenylmethoxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]sulfamic acid has a molecular weight of 572.57 g/mol, XLogP of -3.33, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1R,2S,3R,4R,5R)-3-phenylmethoxy-4-(sulfoamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]oxy]oxan-3-yl]sulfamic acid is sourced from PubChem (CID 44604645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).