[(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid

C22H27O8P — CID 146367072

IUPAC[(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid
SMILESCOC1OC(/C=C/P(=O)(O)O)C(O)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C22H27O8P/c1-27-22-21(29-15-17-10-6-3-7-11-17)20(28-14-16-8-4-2-5-9-16)19(23)18(30-22)12-13-31(24,25)26/h2-13,18-23H,14-15H2,1H3,(H2,24,25,26)/b13-12+
InChIKeyUJUHEWUAKZFBHX-OUKQBFOZSA-N
MW450.42 g/mol
LogP2.58
Rot. Bonds9

About [(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid

[(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid (PubChem CID 146367072) has the molecular formula C22H27O8P and a molecular weight of 450.42 g/mol. Its IUPAC name is [(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid.

Molecular Properties

Compound Name[(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid
PubChem CID146367072
Molecular FormulaC22H27O8P
Molecular Weight450.42 g/mol
Exact Mass450.14
IUPAC Name[(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid
SMILESCOC1OC(/C=C/P(=O)(O)O)C(O)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C22H27O8P/c1-27-22-21(29-15-17-10-6-3-7-11-17)20(28-14-16-8-4-2-5-9-16)19(23)18(30-22)12-13-31(24,25)26/h2-13,18-23H,14-15H2,1H3,(H2,24,25,26)/b13-12+
InChIKeyUJUHEWUAKZFBHX-OUKQBFOZSA-N
XLogP2.58
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
(2S,3R,4S,5R,6S)-6-methoxy-2-[(2R,3S)-3-methyloxiran-2-yl]-4,5-bis(phenylmethoxy)oxan-3-ol
CID 14525549
(2S,3S,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-ol
CID 102372231
(2R,3S,4S,5R,6S)-2-ethenyl-6-methoxy-3,4,5-tris(phenylmethoxy)oxane
CID 14216835
[(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
(2S,3R,4S,5S,6S)-2-methoxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-ol
CID 10808327
(2R,3S,4S,5R,6R)-5-acetyloxy-3-hydroxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylic acid
CID 10042847
(2R,3R,4R,5S,6S)-2,4,5-trimethoxy-6-methyl-3-phenylmethoxyoxane
CID 11500331
(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
2-methoxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanone
CID 71619662
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
(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

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid?
The IUPAC name of [(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid (CID 146367072) is [(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid.
What is the SMILES notation for [(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid?
The canonical SMILES for [(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid is COC1OC(/C=C/P(=O)(O)O)C(O)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid?
The InChIKey is UJUHEWUAKZFBHX-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H27O8P/c1-27-22-21(29-15-17-10-6-3-7-11-17)20(28-14-16-8-4-2-5-9-16)19(23)18(30-22)12-13-31(24,25)26/h2-13,18-23H,14-15H2,1H3,(H2,24,25,26)/b13-12+.
What are the key properties of [(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid?
[(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid has a molecular weight of 450.42 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]ethenyl]phosphonic acid is sourced from PubChem (CID 146367072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).