3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide

C43H43O14P3 — CID 23228714

About 3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide

3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide (PubChem CID 23228714) has the molecular formula C43H43O14P3 and a molecular weight of 876.73 g/mol. Its IUPAC name is 3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide.

Molecular Properties

• Compound Name: 3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
• PubChem CID: 23228714
• Molecular Formula: C43H43O14P3
• Molecular Weight: 876.73 g/mol
• Exact Mass: 876.19
• IUPAC Name: 3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
• SMILES: O=P1(O[C@@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]3O[P@](=O)(OCc4ccccc4)O[C@@H]2[C@@H]3OP2(=O)OCc3ccccc3CO2)OCc2ccccc2CO1
• InChI: InChI=1S/C43H43O14P3/c44-58(50-27-34-20-10-11-21-35(34)28-51-58)54-40-38(47-24-31-14-4-1-5-15-31)39(48-25-32-16-6-2-7-17-32)41-42(55-59(45)52-29-36-22-12-13-23-37(36)30-53-59)43(40)57-60(46,56-41)49-26-33-18-8-3-9-19-33/h1-23,38-43H,24-30H2/t38-,39+,40-,41-,42-,43+,60+/m1/s1
• InChIKey: DNPRJRUCUBCPLK-RUMGUFGMSA-N
• XLogP: 9.76
• TPSA: 152.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.73
LogP ≤ 5	9.76
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-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?

The IUPAC name of 3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide (CID 23228714) is 3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide.

What is the SMILES notation for 3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?

The canonical SMILES for 3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide is O=P1(O[C@@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]3O[P@](=O)(OCc4ccccc4)O[C@@H]2[C@@H]3OP2(=O)OCc3ccccc3CO2)OCc2ccccc2CO1.

What is the InChIKey of 3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?

The InChIKey is DNPRJRUCUBCPLK-RUMGUFGMSA-N. The full InChI is InChI=1S/C43H43O14P3/c44-58(50-27-34-20-10-11-21-35(34)28-51-58)54-40-38(47-24-31-14-4-1-5-15-31)39(48-25-32-16-6-2-7-17-32)41-42(55-59(45)52-29-36-22-12-13-23-37(36)30-53-59)43(40)57-60(46,56-41)49-26-33-18-8-3-9-19-33/h1-23,38-43H,24-30H2/t38-,39+,40-,41-,42-,43+,60+/m1/s1.

What are the key properties of 3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?

3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide has a molecular weight of 876.73 g/mol, XLogP of 9.76, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,3S,5S,6R,7R,8S,9R)-3-oxo-6-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-3,7,8-tris(phenylmethoxy)-2,4-dioxa-3λ5-phosphabicyclo[3.3.1]nonan-9-yl]oxy]-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide is sourced from PubChem (CID 23228714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).