3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide

C51H51O15P3 — CID 10772344

IUPAC3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
SMILESO=P1(O[C@@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OP3(=O)OCc4ccccc4CO3)[C@H](OP3(=O)OCc4ccccc4CO3)[C@@H]2OCc2ccccc2)OCc2ccccc2CO1
InChIInChI=1S/C51H51O15P3/c52-67(58-31-40-22-10-11-23-41(40)32-59-67)64-49-46(55-28-37-16-4-1-5-17-37)47(56-29-38-18-6-2-7-19-38)50(65-68(53)60-33-42-24-12-13-25-43(42)34-61-68)51(48(49)57-30-39-20-8-3-9-21-39)66-69(54)62-35-44-26-14-15-27-45(44)36-63-69/h1-27,46-51H,28-36H2/t46-,47+,48-,49-,50-,51-/m1/s1
InChIKeyRAUIEXXGZJSSST-VGOSCPTCSA-N
MW996.88 g/mol
LogP11.48
Rot. Bonds15

About 3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide

3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide (PubChem CID 10772344) has the molecular formula C51H51O15P3 and a molecular weight of 996.88 g/mol. Its IUPAC name is 3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide.

Molecular Properties

Compound Name3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
PubChem CID10772344
Molecular FormulaC51H51O15P3
Molecular Weight996.88 g/mol
Exact Mass996.24
IUPAC Name3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide
SMILESO=P1(O[C@@H]2[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H](OP3(=O)OCc4ccccc4CO3)[C@H](OP3(=O)OCc4ccccc4CO3)[C@@H]2OCc2ccccc2)OCc2ccccc2CO1
InChIInChI=1S/C51H51O15P3/c52-67(58-31-40-22-10-11-23-41(40)32-59-67)64-49-46(55-28-37-16-4-1-5-17-37)47(56-29-38-18-6-2-7-19-38)50(65-68(53)60-33-42-24-12-13-25-43(42)34-61-68)51(48(49)57-30-39-20-8-3-9-21-39)66-69(54)62-35-44-26-14-15-27-45(44)36-63-69/h1-27,46-51H,28-36H2/t46-,47+,48-,49-,50-,51-/m1/s1
InChIKeyRAUIEXXGZJSSST-VGOSCPTCSA-N
XLogP11.48
TPSA161.97 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.88
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
The IUPAC name of 3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide (CID 10772344) is 3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide.
What is the SMILES notation for 3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
The canonical SMILES for 3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]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](OP3(=O)OCc4ccccc4CO3)[C@H](OP3(=O)OCc4ccccc4CO3)[C@@H]2OCc2ccccc2)OCc2ccccc2CO1.
What is the InChIKey of 3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
The InChIKey is RAUIEXXGZJSSST-VGOSCPTCSA-N. The full InChI is InChI=1S/C51H51O15P3/c52-67(58-31-40-22-10-11-23-41(40)32-59-67)64-49-46(55-28-37-16-4-1-5-17-37)47(56-29-38-18-6-2-7-19-38)50(65-68(53)60-33-42-24-12-13-25-43(42)34-61-68)51(48(49)57-30-39-20-8-3-9-21-39)66-69(54)62-35-44-26-14-15-27-45(44)36-63-69/h1-27,46-51H,28-36H2/t46-,47+,48-,49-,50-,51-/m1/s1.
What are the key properties of 3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide?
3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide has a molecular weight of 996.88 g/mol, XLogP of 11.48, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,3R,4R,5S,6R)-3,4-bis[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-2,5,6-tris(phenylmethoxy)cyclohexyl]oxy-1,5-dihydro-2,4,3λ5-benzodioxaphosphepine 3-oxide is sourced from PubChem (CID 10772344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).