(2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

C20H17Cl5O5 — CID 101102124

About (2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol

(2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (PubChem CID 101102124) has the molecular formula C20H17Cl5O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

Molecular Properties

• Compound Name: (2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• PubChem CID: 101102124
• Molecular Formula: C20H17Cl5O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 511.95
• IUPAC Name: (2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
• SMILES: CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
• InChI: InChI=1S/C20H17Cl5O5/c1-27-20-11(10-12(21)14(23)16(25)15(24)13(10)22)17(26)18-9(29-20)7-28-19(30-18)8-5-3-2-4-6-8/h2-6,9,11,17-20,26H,7H2,1H3/t9-,11+,17+,18-,19-,20+/m1/s1
• InChIKey: MJMOUYFUXOEOGI-LELDTZASSA-N
• XLogP: 5.88
• TPSA: 57.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The IUPAC name of (2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol (CID 101102124) is (2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol.

What is the SMILES notation for (2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The canonical SMILES for (2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.

What is the InChIKey of (2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

The InChIKey is MJMOUYFUXOEOGI-LELDTZASSA-N. The full InChI is InChI=1S/C20H17Cl5O5/c1-27-20-11(10-12(21)14(23)16(25)15(24)13(10)22)17(26)18-9(29-20)7-28-19(30-18)8-5-3-2-4-6-8/h2-6,9,11,17-20,26H,7H2,1H3/t9-,11+,17+,18-,19-,20+/m1/s1.

What are the key properties of (2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol?

(2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol has a molecular weight of 514.62 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aR,6S,7S,8S,8aS)-6-methoxy-7-(2,3,4,5,6-pentachlorophenyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol is sourced from PubChem (CID 101102124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).