3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium

C44H43F2O14P3 — CID 102507026

IUPAC3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium
SMILES[O-][P+]1(O[C@H]2[C@@H](O[P+]3([O-])OCc4ccccc4CO3)[C@H](O[P+]3([O-])OCc4ccccc4CO3)C(F)(F)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)OCc2ccccc2CO1
InChIInChI=1S/C44H43F2O14P3/c45-44(46)42(51-24-32-15-5-2-6-16-32)40(50-23-31-13-3-1-4-14-31)39(58-61(47)52-25-33-17-7-8-18-34(33)26-53-61)41(59-62(48)54-27-35-19-9-10-20-36(35)28-55-62)43(44)60-63(49)56-29-37-21-11-12-22-38(37)30-57-63/h1-22,39-43H,23-30H2/t39-,40+,41-,42-,43+/m1/s1
InChIKeyCMMRCBWXEZEPFL-CVHRFUHHSA-N
MW926.73 g/mol
LogP7.32
Rot. Bonds12

About 3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium

3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium (PubChem CID 102507026) has the molecular formula C44H43F2O14P3 and a molecular weight of 926.73 g/mol. Its IUPAC name is 3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium.

Molecular Properties

Compound Name3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium
PubChem CID102507026
Molecular FormulaC44H43F2O14P3
Molecular Weight926.73 g/mol
Exact Mass926.18
IUPAC Name3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium
SMILES[O-][P+]1(O[C@H]2[C@@H](O[P+]3([O-])OCc4ccccc4CO3)[C@H](O[P+]3([O-])OCc4ccccc4CO3)C(F)(F)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)OCc2ccccc2CO1
InChIInChI=1S/C44H43F2O14P3/c45-44(46)42(51-24-32-15-5-2-6-16-32)40(50-23-31-13-3-1-4-14-31)39(58-61(47)52-25-33-17-7-8-18-34(33)26-53-61)41(59-62(48)54-27-35-19-9-10-20-36(35)28-55-62)43(44)60-63(49)56-29-37-21-11-12-22-38(37)30-57-63/h1-22,39-43H,23-30H2/t39-,40+,41-,42-,43+/m1/s1
InChIKeyCMMRCBWXEZEPFL-CVHRFUHHSA-N
XLogP7.32
TPSA170.71 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.73
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium?
The IUPAC name of 3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium (CID 102507026) is 3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium.
What is the SMILES notation for 3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium?
The canonical SMILES for 3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium is [O-][P+]1(O[C@H]2[C@@H](O[P+]3([O-])OCc4ccccc4CO3)[C@H](O[P+]3([O-])OCc4ccccc4CO3)C(F)(F)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)OCc2ccccc2CO1.
What is the InChIKey of 3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium?
The InChIKey is CMMRCBWXEZEPFL-CVHRFUHHSA-N. The full InChI is InChI=1S/C44H43F2O14P3/c45-44(46)42(51-24-32-15-5-2-6-16-32)40(50-23-31-13-3-1-4-14-31)39(58-61(47)52-25-33-17-7-8-18-34(33)26-53-61)41(59-62(48)54-27-35-19-9-10-20-36(35)28-55-62)43(44)60-63(49)56-29-37-21-11-12-22-38(37)30-57-63/h1-22,39-43H,23-30H2/t39-,40+,41-,42-,43+/m1/s1.
What are the key properties of 3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium?
3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium has a molecular weight of 926.73 g/mol, XLogP of 7.32, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3S,5R,6R)-4,4-difluoro-2,3-bis[(3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium-3-yl)oxy]-5,6-bis(phenylmethoxy)cyclohexyl]oxy-3-oxido-1,5-dihydro-2,4,3-benzodioxaphosphepin-3-ium is sourced from PubChem (CID 102507026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).