(2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine

C26H46N6O12 — CID 139065148

About (2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine

(2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine (PubChem CID 139065148) has the molecular formula C26H46N6O12 and a molecular weight of 634.68 g/mol. Its IUPAC name is (2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine.

Molecular Properties

• Compound Name: (2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine
• PubChem CID: 139065148
• Molecular Formula: C26H46N6O12
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.32
• IUPAC Name: (2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine
• SMILES: CO[C@@H]1O[C@@H](C)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]2[C@@H]1N=[N+]=[N-].CO[C@@H]1O[C@@H](C)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]2[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/2C13H23N3O6/c2*1-7-9-10(8(15-16-14)11(17-4)20-7)22-13(3,19-6)12(2,18-5)21-9/h2*7-11H,1-6H3/t2*7-,8-,9-,10-,11+,12+,13+/m00/s1
• InChIKey: CDLCPHFLTYFTLE-XNCYGCHTSA-N
• XLogP: 3.13
• TPSA: 208.28 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine?

The IUPAC name of (2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine (CID 139065148) is (2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine.

What is the SMILES notation for (2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine?

The canonical SMILES for (2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine is CO[C@@H]1O[C@@H](C)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]2[C@@H]1N=[N+]=[N-].CO[C@@H]1O[C@@H](C)[C@@H]2O[C@@](C)(OC)[C@](C)(OC)O[C@H]2[C@@H]1N=[N+]=[N-].

What is the InChIKey of (2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine?

The InChIKey is CDLCPHFLTYFTLE-XNCYGCHTSA-N. The full InChI is InChI=1S/2C13H23N3O6/c2*1-7-9-10(8(15-16-14)11(17-4)20-7)22-13(3,19-6)12(2,18-5)21-9/h2*7-11H,1-6H3/t2*7-,8-,9-,10-,11+,12+,13+/m00/s1.

What are the key properties of (2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine?

(2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine has a molecular weight of 634.68 g/mol, XLogP of 3.13, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4aS,5S,7R,8S,8aS)-8-azido-2,3,7-trimethoxy-2,3,5-trimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine is sourced from PubChem (CID 139065148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).