[(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate

C39H39O9P — CID 11422539

IUPAC[(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)OC1[C@H](OCc2ccccc2)C(O)C(OCc2ccccc2)[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C39H39O9P/c40-34-36(43-26-29-16-6-1-7-17-29)35(41)38(45-28-31-20-10-3-11-21-31)39(37(34)44-27-30-18-8-2-9-19-30)48-49(42,46-32-22-12-4-13-23-32)47-33-24-14-5-15-25-33/h1-25,34-41H,26-28H2/t34-,35?,36?,37+,38+,39?/m0/s1
InChIKeyBYMRGMPKVJMPKI-VIMCZXLJSA-N
MW682.71 g/mol
LogP7.13
Rot. Bonds15

About [(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate

[(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate (PubChem CID 11422539) has the molecular formula C39H39O9P and a molecular weight of 682.71 g/mol. Its IUPAC name is [(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate.

Molecular Properties

Compound Name[(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate
PubChem CID11422539
Molecular FormulaC39H39O9P
Molecular Weight682.71 g/mol
Exact Mass682.23
IUPAC Name[(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate
SMILESO=P(Oc1ccccc1)(Oc1ccccc1)OC1[C@H](OCc2ccccc2)C(O)C(OCc2ccccc2)[C@H](O)[C@H]1OCc1ccccc1
InChIInChI=1S/C39H39O9P/c40-34-36(43-26-29-16-6-1-7-17-29)35(41)38(45-28-31-20-10-3-11-21-31)39(37(34)44-27-30-18-8-2-9-19-30)48-49(42,46-32-22-12-4-13-23-32)47-33-24-14-5-15-25-33/h1-25,34-41H,26-28H2/t34-,35?,36?,37+,38+,39?/m0/s1
InChIKeyBYMRGMPKVJMPKI-VIMCZXLJSA-N
XLogP7.13
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.71
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate
CID 16744353
dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate
CID 10629497
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
dibenzyl [(1R,3S,4S,6S)-2,3-bis[bis(phenylmethoxy)phosphoryloxy]-5-hydroxy-4,6-bis(phenylmethoxymethoxy)cyclohexyl] phosphate
CID 10418838
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
(1R,2S,3R,4R,5S,6S)-3-[diethoxyphosphorylmethyl(ethoxy)phosphoryl]oxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 122389774
(1R,3S,4R,6R)-5-[(4-methoxyphenyl)methoxy]-2,4,6-tris(phenylmethoxy)cyclohexane-1,3-diol
CID 11071884
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
benzyl phenyl phosphono phosphate
CID 150753839

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate?
The IUPAC name of [(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate (CID 11422539) is [(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate.
What is the SMILES notation for [(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate?
The canonical SMILES for [(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate is O=P(Oc1ccccc1)(Oc1ccccc1)OC1[C@H](OCc2ccccc2)C(O)C(OCc2ccccc2)[C@H](O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate?
The InChIKey is BYMRGMPKVJMPKI-VIMCZXLJSA-N. The full InChI is InChI=1S/C39H39O9P/c40-34-36(43-26-29-16-6-1-7-17-29)35(41)38(45-28-31-20-10-3-11-21-31)39(37(34)44-27-30-18-8-2-9-19-30)48-49(42,46-32-22-12-4-13-23-32)47-33-24-14-5-15-25-33/h1-25,34-41H,26-28H2/t34-,35?,36?,37+,38+,39?/m0/s1.
What are the key properties of [(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate?
[(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate has a molecular weight of 682.71 g/mol, XLogP of 7.13, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6R)-3,5-dihydroxy-2,4,6-tris(phenylmethoxy)cyclohexyl] diphenyl phosphate is sourced from PubChem (CID 11422539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).