[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate

C19H23O10P — CID 71488931

IUPAC[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate
SMILESO=P(O)(O)OCOC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H23O10P/c20-16-15(10-26-11-27-30(23,24)25)29-19(18(22)17(16)21)28-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-22H,10-11H2,(H2,23,24,25)/t15-,16-,17+,18+,19+/m1/s1
InChIKeyICMNTMIYFLVFKC-GFEQUFNTSA-N
MW442.36 g/mol
LogP0.62
Rot. Bonds8

About [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate

[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate (PubChem CID 71488931) has the molecular formula C19H23O10P and a molecular weight of 442.36 g/mol. Its IUPAC name is [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate
PubChem CID71488931
Molecular FormulaC19H23O10P
Molecular Weight442.36 g/mol
Exact Mass442.10
IUPAC Name[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate
SMILESO=P(O)(O)OCOC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H23O10P/c20-16-15(10-26-11-27-30(23,24)25)29-19(18(22)17(16)21)28-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-22H,10-11H2,(H2,23,24,25)/t15-,16-,17+,18+,19+/m1/s1
InChIKeyICMNTMIYFLVFKC-GFEQUFNTSA-N
XLogP0.62
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethoxy]phosphoryl]oxyazanium
CID 132548376
[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium
CID 132548374
diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate
CID 132548375
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate
CID 102515083
[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methylphenoxy)oxolan-2-yl]methyl dihydrogen phosphate
CID 143849707
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methyl nitrate
CID 174639787
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
[azaniumyloxy-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(4-phenylphenoxy)oxan-3-yl]oxyphosphoryl]oxyazanium
CID 132548372
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl phosphate
CID 25245837
(4R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol
CID 51340684
[[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;[(2R,3S,4R,5S)-3,4-dihydroxy-5-(4-methoxyphenoxy)oxolan-2-yl]methyl dihydrogen phosphate;phosphono dihydrogen phosphate
CID 159938600
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 54569433

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate (CID 71488931) is [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate is O=P(O)(O)OCOC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate?
The InChIKey is ICMNTMIYFLVFKC-GFEQUFNTSA-N. The full InChI is InChI=1S/C19H23O10P/c20-16-15(10-26-11-27-30(23,24)25)29-19(18(22)17(16)21)28-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15-22H,10-11H2,(H2,23,24,25)/t15-,16-,17+,18+,19+/m1/s1.
What are the key properties of [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate?
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate has a molecular weight of 442.36 g/mol, XLogP of 0.62, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate is sourced from PubChem (CID 71488931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).