[(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate

C20H20Br2ClN3O7S — CID 155571002

About [(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate

[(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate (PubChem CID 155571002) has the molecular formula C20H20Br2ClN3O7S and a molecular weight of 641.72 g/mol. Its IUPAC name is [(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate
• PubChem CID: 155571002
• Molecular Formula: C20H20Br2ClN3O7S
• Molecular Weight: 641.72 g/mol
• Exact Mass: 638.91
• IUPAC Name: [(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](Sc2cc(Cl)cnc2Br)C(OC(C)=O)C(n2cc(Br)cn2)[C@H]1OC(C)=O
• InChI: InChI=1S/C20H20Br2ClN3O7S/c1-9(27)30-8-14-17(31-10(2)28)16(26-7-12(21)5-25-26)18(32-11(3)29)20(33-14)34-15-4-13(23)6-24-19(15)22/h4-7,14,16-18,20H,8H2,1-3H3/t14?,16?,17-,18?,20+/m0/s1
• InChIKey: PLVYHZAVPITITE-FZDVSPJZSA-N
• XLogP: 3.94
• TPSA: 118.84 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.72
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate (CID 155571002) is [(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2cc(Cl)cnc2Br)C(OC(C)=O)C(n2cc(Br)cn2)[C@H]1OC(C)=O.

What is the InChIKey of [(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate?

The InChIKey is PLVYHZAVPITITE-FZDVSPJZSA-N. The full InChI is InChI=1S/C20H20Br2ClN3O7S/c1-9(27)30-8-14-17(31-10(2)28)16(26-7-12(21)5-25-26)18(32-11(3)29)20(33-14)34-15-4-13(23)6-24-19(15)22/h4-7,14,16-18,20H,8H2,1-3H3/t14?,16?,17-,18?,20+/m0/s1.

What are the key properties of [(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate?

[(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate has a molecular weight of 641.72 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-3,5-diacetyloxy-6-[(2-bromo-5-chloro-3-pyridinyl)sulfanyl]-4-(4-bromopyrazol-1-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 155571002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).