2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid

C25H31O8P — CID 166172053

IUPAC2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
SMILESC#CCCCCc1cccc(-c2ccc(O[C@H]3O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C25H31O8P/c1-2-3-4-5-7-17-8-6-9-19(16-17)18-10-12-20(13-11-18)32-25-24(28)23(27)22(26)21(33-25)14-15-34(29,30)31/h1,6,8-13,16,21-28H,3-5,7,14-15H2,(H2,29,30,31)/t21-,22-,23+,24+,25+/m1/s1
InChIKeyGROXQBGYKWINKZ-VAFBSOEGSA-N
MW490.49 g/mol
LogP2.45
Rot. Bonds10

About 2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid

2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid (PubChem CID 166172053) has the molecular formula C25H31O8P and a molecular weight of 490.49 g/mol. Its IUPAC name is 2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid.

Molecular Properties

Compound Name2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
PubChem CID166172053
Molecular FormulaC25H31O8P
Molecular Weight490.49 g/mol
Exact Mass490.18
IUPAC Name2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid
SMILESC#CCCCCc1cccc(-c2ccc(O[C@H]3O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C25H31O8P/c1-2-3-4-5-7-17-8-6-9-19(16-17)18-10-12-20(13-11-18)32-25-24(28)23(27)22(26)21(33-25)14-15-34(29,30)31/h1,6,8-13,16,21-28H,3-5,7,14-15H2,(H2,29,30,31)/t21-,22-,23+,24+,25+/m1/s1
InChIKeyGROXQBGYKWINKZ-VAFBSOEGSA-N
XLogP2.45
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[4-(propan-2-ylcarbamoylamino)phenoxy]oxan-2-yl]ethylphosphonic acid
CID 168749692
[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxymethyl dihydrogen phosphate
CID 71488931
[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamoylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 168749712
2-[(2R,3S,4S,5S,6R)-6-[4-(hex-5-ynylcarbamothioylamino)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethanesulfonic acid
CID 166068936
3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[[3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethyl]benzamide
CID 71074312
(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
2-[3-[5-[4-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butyl]-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 71720272
[azaniumyloxy-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methoxy]phosphoryl]oxyazanium
CID 132548374
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[4-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4,5-triol
CID 46838629
diamino [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(4-phenylphenoxy)oxan-2-yl]methyl phosphate
CID 132548375
2-(hydroxymethyl)-6-[4-[3-(trifluoromethyl)phenyl]phenoxy]oxane-3,4,5-triol
CID 56681453
2-[3-[5-[5-[3-[3-(carboxymethyl)phenyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pentyl]-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenyl]acetic acid
CID 10306340

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
The IUPAC name of 2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid (CID 166172053) is 2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid.
What is the SMILES notation for 2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
The canonical SMILES for 2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid is C#CCCCCc1cccc(-c2ccc(O[C@H]3O[C@H](CCP(=O)(O)O)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1.
What is the InChIKey of 2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
The InChIKey is GROXQBGYKWINKZ-VAFBSOEGSA-N. The full InChI is InChI=1S/C25H31O8P/c1-2-3-4-5-7-17-8-6-9-19(16-17)18-10-12-20(13-11-18)32-25-24(28)23(27)22(26)21(33-25)14-15-34(29,30)31/h1,6,8-13,16,21-28H,3-5,7,14-15H2,(H2,29,30,31)/t21-,22-,23+,24+,25+/m1/s1.
What are the key properties of 2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid?
2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid has a molecular weight of 490.49 g/mol, XLogP of 2.45, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4S,5S,6R)-6-[4-(3-hex-5-ynylphenyl)phenoxy]-3,4,5-trihydroxyoxan-2-yl]ethylphosphonic acid is sourced from PubChem (CID 166172053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).