3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide

C36H40FO14P3 — CID 10700576

About 3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide

3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide (PubChem CID 10700576) has the molecular formula C36H40FO14P3 and a molecular weight of 808.62 g/mol. Its IUPAC name is 3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide.

Molecular Properties

• Compound Name: 3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
• PubChem CID: 10700576
• Molecular Formula: C36H40FO14P3
• Molecular Weight: 808.62 g/mol
• Exact Mass: 808.16
• IUPAC Name: 3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
• SMILES: O=P1(O[C@@H]2[C@H]3OC4(CCCCC4)O[C@H]3[C@@H](OP3(=O)OCc4ccccc4CO3)[C@H](F)[C@H]2OP2(=O)OCc3ccccc3CO2)OCc2ccccc2CO1
• InChI: InChI=1S/C36H40FO14P3/c37-30-31(49-52(38)41-18-24-10-2-3-11-25(24)19-42-52)33-34(48-36(47-33)16-8-1-9-17-36)35(51-54(40)45-22-28-14-6-7-15-29(28)23-46-54)32(30)50-53(39)43-20-26-12-4-5-13-27(26)21-44-53/h2-7,10-15,30-35H,1,8-9,16-23H2/t30-,31-,32+,33-,34-,35-/m0/s1
• InChIKey: KQBFPEDXBBUKGX-XUVLUQBSSA-N
• XLogP: 8.50
• TPSA: 152.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.62
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?

The IUPAC name of 3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide (CID 10700576) is 3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide.

What is the SMILES notation for 3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?

The canonical SMILES for 3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide is O=P1(O[C@@H]2[C@H]3OC4(CCCCC4)O[C@H]3[C@@H](OP3(=O)OCc4ccccc4CO3)[C@H](F)[C@H]2OP2(=O)OCc3ccccc3CO2)OCc2ccccc2CO1.

What is the InChIKey of 3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?

The InChIKey is KQBFPEDXBBUKGX-XUVLUQBSSA-N. The full InChI is InChI=1S/C36H40FO14P3/c37-30-31(49-52(38)41-18-24-10-2-3-11-25(24)19-42-52)33-34(48-36(47-33)16-8-1-9-17-36)35(51-54(40)45-22-28-14-6-7-15-29(28)23-46-54)32(30)50-53(39)43-20-26-12-4-5-13-27(26)21-44-53/h2-7,10-15,30-35H,1,8-9,16-23H2/t30-,31-,32+,33-,34-,35-/m0/s1.

What are the key properties of 3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?

3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide has a molecular weight of 808.62 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,4R,5S,6S,7R,7aR)-6-fluoro-5,7-bis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide is sourced from PubChem (CID 10700576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).