6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane

C24H26ClN5O5S — CID 162699932

About 6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane

6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane (PubChem CID 162699932) has the molecular formula C24H26ClN5O5S and a molecular weight of 532.02 g/mol. Its IUPAC name is 6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

• Compound Name: 6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane
• PubChem CID: 162699932
• Molecular Formula: C24H26ClN5O5S
• Molecular Weight: 532.02 g/mol
• Exact Mass: 531.13
• IUPAC Name: 6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane
• SMILES: COC1[C@@H](Sc2cc(Cl)cnc2N2CC3(COC3)C2)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C24H26ClN5O5S/c1-31-20-18(28-29-26)19-16(9-33-22(35-19)14-5-3-2-4-6-14)34-23(20)36-17-7-15(25)8-27-21(17)30-10-24(11-30)12-32-13-24/h2-8,16,18-20,22-23H,9-13H2,1H3/t16?,18-,19-,20?,22?,23+/m0/s1
• InChIKey: LVGGBLSTDQDABR-NOEPSCTLSA-N
• XLogP: 4.20
• TPSA: 111.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.02
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane?

The IUPAC name of 6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane (CID 162699932) is 6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane.

What is the SMILES notation for 6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane?

The canonical SMILES for 6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane is COC1[C@@H](Sc2cc(Cl)cnc2N2CC3(COC3)C2)OC2COC(c3ccccc3)O[C@@H]2[C@@H]1N=[N+]=[N-].

What is the InChIKey of 6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane?

The InChIKey is LVGGBLSTDQDABR-NOEPSCTLSA-N. The full InChI is InChI=1S/C24H26ClN5O5S/c1-31-20-18(28-29-26)19-16(9-33-22(35-19)14-5-3-2-4-6-14)34-23(20)36-17-7-15(25)8-27-21(17)30-10-24(11-30)12-32-13-24/h2-8,16,18-20,22-23H,9-13H2,1H3/t16?,18-,19-,20?,22?,23+/m0/s1.

What are the key properties of 6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane?

6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane has a molecular weight of 532.02 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[(6R,8S,8aR)-8-azido-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-5-chloro-2-pyridinyl]-2-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 162699932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).