1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone

C27H25BrN4O5S2 — CID 175239158

About 1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone

1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone (PubChem CID 175239158) has the molecular formula C27H25BrN4O5S2 and a molecular weight of 629.56 g/mol. Its IUPAC name is 1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone
• PubChem CID: 175239158
• Molecular Formula: C27H25BrN4O5S2
• Molecular Weight: 629.56 g/mol
• Exact Mass: 628.04
• IUPAC Name: 1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone
• SMILES: CO[C@@]1(C(C)=O)[C@@H](S)O[C@@]2(Br)COC(c3ccccc3)O[C@@H]2C1(c1ccccc1)n1cc(-c2nccs2)nn1
• InChI: InChI=1S/C27H25BrN4O5S2/c1-17(33)27(34-2)24(38)37-25(28)16-35-22(18-9-5-3-6-10-18)36-23(25)26(27,19-11-7-4-8-12-19)32-15-20(30-31-32)21-29-13-14-39-21/h3-15,22-24,38H,16H2,1-2H3/t22?,23-,24+,25-,26?,27-/m0/s1
• InChIKey: GFETUXHDKNQXJW-BTHLPJMLSA-N
• XLogP: 4.61
• TPSA: 97.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.56
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone?

The IUPAC name of 1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone (CID 175239158) is 1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone.

What is the SMILES notation for 1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone?

The canonical SMILES for 1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone is CO[C@@]1(C(C)=O)[C@@H](S)O[C@@]2(Br)COC(c3ccccc3)O[C@@H]2C1(c1ccccc1)n1cc(-c2nccs2)nn1.

What is the InChIKey of 1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone?

The InChIKey is GFETUXHDKNQXJW-BTHLPJMLSA-N. The full InChI is InChI=1S/C27H25BrN4O5S2/c1-17(33)27(34-2)24(38)37-25(28)16-35-22(18-9-5-3-6-10-18)36-23(25)26(27,19-11-7-4-8-12-19)32-15-20(30-31-32)21-29-13-14-39-21/h3-15,22-24,38H,16H2,1-2H3/t22?,23-,24+,25-,26?,27-/m0/s1.

What are the key properties of 1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone?

1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone has a molecular weight of 629.56 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,6R,7S,8aR)-4a-bromo-7-methoxy-2,8-diphenyl-6-sulfanyl-8-[4-(1,3-thiazol-2-yl)triazol-1-yl]-6,8a-dihydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]ethanone is sourced from PubChem (CID 175239158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).