2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid

C21H20BrN3O6S — CID 175239036

About 2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid

2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid (PubChem CID 175239036) has the molecular formula C21H20BrN3O6S and a molecular weight of 522.38 g/mol. Its IUPAC name is 2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid.

Molecular Properties

• Compound Name: 2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid
• PubChem CID: 175239036
• Molecular Formula: C21H20BrN3O6S
• Molecular Weight: 522.38 g/mol
• Exact Mass: 521.03
• IUPAC Name: 2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid
• SMILES: CO[C@H]1[C@@H](S)O[C@@H]2COC(c3ccccc3)O[C@@H]2C1(N=[N+]=[N-])c1cc(Br)ccc1C(=O)O
• InChI: InChI=1S/C21H20BrN3O6S/c1-28-17-20(32)30-15-10-29-19(11-5-3-2-4-6-11)31-16(15)21(17,24-25-23)14-9-12(22)7-8-13(14)18(26)27/h2-9,15-17,19-20,32H,10H2,1H3,(H,26,27)/t15-,16+,17+,19?,20-,21?/m1/s1
• InChIKey: ONBZBOKPYLBRBV-OBSDDKGFSA-N
• XLogP: 4.44
• TPSA: 122.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.38
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid?

The IUPAC name of 2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid (CID 175239036) is 2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid.

What is the SMILES notation for 2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid?

The canonical SMILES for 2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid is CO[C@H]1[C@@H](S)O[C@@H]2COC(c3ccccc3)O[C@@H]2C1(N=[N+]=[N-])c1cc(Br)ccc1C(=O)O.

What is the InChIKey of 2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid?

The InChIKey is ONBZBOKPYLBRBV-OBSDDKGFSA-N. The full InChI is InChI=1S/C21H20BrN3O6S/c1-28-17-20(32)30-15-10-29-19(11-5-3-2-4-6-11)31-16(15)21(17,24-25-23)14-9-12(22)7-8-13(14)18(26)27/h2-9,15-17,19-20,32H,10H2,1H3,(H,26,27)/t15-,16+,17+,19?,20-,21?/m1/s1.

What are the key properties of 2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid?

2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid has a molecular weight of 522.38 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aR,6R,7R,8aR)-8-azido-7-methoxy-2-phenyl-6-sulfanyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl]-4-bromobenzoic acid is sourced from PubChem (CID 175239036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).