(5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol

C9H17NO6 — CID 69247162

About (5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol

(5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol (PubChem CID 69247162) has the molecular formula C9H17NO6 and a molecular weight of 235.24 g/mol. Its IUPAC name is (5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol.

Molecular Properties

• Compound Name: (5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
• PubChem CID: 69247162
• Molecular Formula: C9H17NO6
• Molecular Weight: 235.24 g/mol
• Exact Mass: 235.11
• IUPAC Name: (5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol
• SMILES: CC1(C)OC2O[C@H](CO)[C@@H](ON)[C@H](O)[C@H]2O1
• InChI: InChI=1S/C9H17NO6/c1-9(2)14-7-5(12)6(16-10)4(3-11)13-8(7)15-9/h4-8,11-12H,3,10H2,1-2H3/t4-,5+,6-,7-,8?/m1/s1
• InChIKey: PJTDGFJPXSRPPX-ZTVVOAFPSA-N
• XLogP: -1.53
• TPSA: 103.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	235.24
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol?

The IUPAC name of (5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol (CID 69247162) is (5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol.

What is the SMILES notation for (5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol?

The canonical SMILES for (5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol is CC1(C)OC2O[C@H](CO)[C@@H](ON)[C@H](O)[C@H]2O1.

What is the InChIKey of (5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol?

The InChIKey is PJTDGFJPXSRPPX-ZTVVOAFPSA-N. The full InChI is InChI=1S/C9H17NO6/c1-9(2)14-7-5(12)6(16-10)4(3-11)13-8(7)15-9/h4-8,11-12H,3,10H2,1-2H3/t4-,5+,6-,7-,8?/m1/s1.

What are the key properties of (5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol?

(5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol has a molecular weight of 235.24 g/mol, XLogP of -1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R,7aR)-6-aminooxy-5-(hydroxymethyl)-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-7-ol is sourced from PubChem (CID 69247162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).