[(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid

C38H39O13P3 — CID 11422925

IUPAC[(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid
SMILESO=P(O)(C[C@H]1O[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OP(=O)(O)Oc1ccccc1
InChIInChI=1S/C38H39O13P3/c39-52(40,51-53(41,42)48-32-20-10-3-11-21-32)29-36-38(45-27-31-18-8-2-9-19-31)37(44-26-30-16-6-1-7-17-30)35(47-36)28-46-54(43,49-33-22-12-4-13-23-33)50-34-24-14-5-15-25-34/h1-25,35-38H,26-29H2,(H,39,40)(H,41,42)/t35-,36-,37-,38-/m1/s1
InChIKeyIRWHLNLZXZQUAC-SIMZDOAPSA-N
MW796.64 g/mol
LogP8.59
Rot. Bonds19

About [(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid

[(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid (PubChem CID 11422925) has the molecular formula C38H39O13P3 and a molecular weight of 796.64 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid
PubChem CID11422925
Molecular FormulaC38H39O13P3
Molecular Weight796.64 g/mol
Exact Mass796.16
IUPAC Name[(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid
SMILESO=P(O)(C[C@H]1O[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OP(=O)(O)Oc1ccccc1
InChIInChI=1S/C38H39O13P3/c39-52(40,51-53(41,42)48-32-20-10-3-11-21-32)29-36-38(45-27-31-18-8-2-9-19-31)37(44-26-30-16-6-1-7-17-30)35(47-36)28-46-54(43,49-33-22-12-4-13-23-33)50-34-24-14-5-15-25-34/h1-25,35-38H,26-29H2,(H,39,40)(H,41,42)/t35-,36-,37-,38-/m1/s1
InChIKeyIRWHLNLZXZQUAC-SIMZDOAPSA-N
XLogP8.59
TPSA165.51 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.64
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methylphosphonic acid
CID 90358087
diphenyl [(1R,2R,3S,4S,5R)-2,3,4,5-tetrakis(phenylmethoxy)cyclohexyl]methyl phosphate
CID 11228060
diphenyl [(2R,3S,4S,5S)-3,4,5-trihydroxy-6-(2-phenylethoxy)oxan-2-yl]methyl phosphate
CID 20688928
[(2R,3R,4S,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl [(2S,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl] hydrogen phosphate
CID 101040386
[(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate
CID 11422539
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
benzyl phenyl phosphono phosphate
CID 150753839

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid?
The IUPAC name of [(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid (CID 11422925) is [(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid?
The canonical SMILES for [(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid is O=P(O)(C[C@H]1O[C@H](COP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OP(=O)(O)Oc1ccccc1.
What is the InChIKey of [(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid?
The InChIKey is IRWHLNLZXZQUAC-SIMZDOAPSA-N. The full InChI is InChI=1S/C38H39O13P3/c39-52(40,51-53(41,42)48-32-20-10-3-11-21-32)29-36-38(45-27-31-18-8-2-9-19-31)37(44-26-30-16-6-1-7-17-30)35(47-36)28-46-54(43,49-33-22-12-4-13-23-33)50-34-24-14-5-15-25-34/h1-25,35-38H,26-29H2,(H,39,40)(H,41,42)/t35-,36-,37-,38-/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid?
[(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid has a molecular weight of 796.64 g/mol, XLogP of 8.59, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(diphenoxyphosphoryloxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl-[hydroxy(phenoxy)phosphoryl]oxyphosphinic acid is sourced from PubChem (CID 11422925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).