[(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

C61H65O13P — CID 101040386

IUPAC[(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
SMILESCO[C@@H]1O[C@H](COP(=O)(O)OC2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C61H65O13P/c1-64-61-60(71-43-51-35-21-8-22-36-51)53(65-37-45-23-9-2-10-24-45)52(73-61)44-72-75(62,63)74-59-57(69-41-49-31-17-6-18-32-49)55(67-39-47-27-13-4-14-28-47)54(66-38-46-25-11-3-12-26-46)56(68-40-48-29-15-5-16-30-48)58(59)70-42-50-33-19-7-20-34-50/h2-36,52-61H,37-44H2,1H3,(H,62,63)/t52-,53-,54?,55-,56+,57+,58+,59?,60+,61-/m1/s1
InChIKeyQNKNEGHOYOOWSO-IVIRUWGISA-N
MW1037.15 g/mol
LogP10.97
Rot. Bonds27

About [(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

[(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 (PubChem CID 101040386) has the molecular formula C61H65O13P and a molecular weight of 1037.15 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101040386
Molecular FormulaC61H65O13P
Molecular Weight1037.15 g/mol
Exact Mass1036.42
IUPAC Name[(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
SMILESCO[C@@H]1O[C@H](COP(=O)(O)OC2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C61H65O13P/c1-64-61-60(71-43-51-35-21-8-22-36-51)53(65-37-45-23-9-2-10-24-45)52(73-61)44-72-75(62,63)74-59-57(69-41-49-31-17-6-18-32-49)55(67-39-47-27-13-4-14-28-47)54(66-38-46-25-11-3-12-26-46)56(68-40-48-29-15-5-16-30-48)58(59)70-42-50-33-19-7-20-34-50/h2-36,52-61H,37-44H2,1H3,(H,62,63)/t52-,53-,54?,55-,56+,57+,58+,59?,60+,61-/m1/s1
InChIKeyQNKNEGHOYOOWSO-IVIRUWGISA-N
XLogP10.97
TPSA138.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.15
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-2-methoxy-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxane
CID 67155731
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
[(3R,6S)-6-[[(3R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 163470543
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
(2S,3S,4S,5R,6R)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 101466652
(2S,3R,4S,5R,6R)-2-[[(2R,3R,4R,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 100914116
(2R,3R,4R,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101487337
(2R,3S,4S,5R,6S)-2-ethyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 102391808
(2S,3R,4S,5R,6S)-2-(iodomethyl)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 11330611
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
N-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]acetamide
CID 90113504
(2S,3S,4S,5R,6R)-2-methoxy-4-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-ol
CID 102027655

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1O[C@H](COP(=O)(O)OC2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)C(OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(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?
The InChIKey is QNKNEGHOYOOWSO-IVIRUWGISA-N. The full InChI is InChI=1S/C61H65O13P/c1-64-61-60(71-43-51-35-21-8-22-36-51)53(65-37-45-23-9-2-10-24-45)52(73-61)44-72-75(62,63)74-59-57(69-41-49-31-17-6-18-32-49)55(67-39-47-27-13-4-14-28-47)54(66-38-46-25-11-3-12-26-46)56(68-40-48-29-15-5-16-30-48)58(59)70-42-50-33-19-7-20-34-50/h2-36,52-61H,37-44H2,1H3,(H,62,63)/t52-,53-,54?,55-,56+,57+,58+,59?,60+,61-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1037.15 g/mol, XLogP of 10.97, 27 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101040386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).