[1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate

C22H25O11P — CID 78056604

IUPAC[1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
SMILESCOc1ccc(COC2=C(OCc3ccc(OC)cc3)C(C(CO)OP(=O)(O)O)OC2=O)cc1
InChIInChI=1S/C22H25O11P/c1-28-16-7-3-14(4-8-16)12-30-20-19(18(11-23)33-34(25,26)27)32-22(24)21(20)31-13-15-5-9-17(29-2)10-6-15/h3-10,18-19,23H,11-13H2,1-2H3,(H2,25,26,27)
InChIKeyDCFHQEVEGFEKAN-UHFFFAOYSA-N
MW496.41 g/mol
LogP2.04
Rot. Bonds12

About [1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate

[1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate (PubChem CID 78056604) has the molecular formula C22H25O11P and a molecular weight of 496.41 g/mol. Its IUPAC name is [1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate.

Molecular Properties

Compound Name[1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
PubChem CID78056604
Molecular FormulaC22H25O11P
Molecular Weight496.41 g/mol
Exact Mass496.11
IUPAC Name[1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
SMILESCOc1ccc(COC2=C(OCc3ccc(OC)cc3)C(C(CO)OP(=O)(O)O)OC2=O)cc1
InChIInChI=1S/C22H25O11P/c1-28-16-7-3-14(4-8-16)12-30-20-19(18(11-23)33-34(25,26)27)32-22(24)21(20)31-13-15-5-9-17(29-2)10-6-15/h3-10,18-19,23H,11-13H2,1-2H3,(H2,25,26,27)
InChIKeyDCFHQEVEGFEKAN-UHFFFAOYSA-N
XLogP2.04
TPSA150.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[(2R)-3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 71262036
[1-[3,4-bis[(4-methylphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 78056613
[1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 78056602
dibenzyl [1-[3,4-bis[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
CID 78056592
[(1S)-1-[(2R)-3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(4-fluorophenyl)methyl] phosphate
CID 71261955
[1-[3,4-bis[[4-(methylamino)phenyl]methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[[4-(methylamino)phenyl]methyl] phosphate
CID 78056547
[(1S)-2-hydroxy-1-[(2R)-5-oxo-3,4-dipropoxy-2H-furan-2-yl]ethyl] dihydrogen phosphate
CID 71261996
dibenzyl [2-hydroxy-1-[5-oxo-3,4-bis(thiophen-3-ylmethoxy)-2H-furan-2-yl]ethyl] phosphate
CID 78056578
2-(1-hydroxy-2-methoxyethyl)-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 142525192
2-(2-hydroxyethyl)-3,4-bis[[4-(methylamino)phenyl]methoxy]-2H-furan-5-one;phosphoric acid
CID 144525890
(4-methoxyphenyl)methoxy-methylphosphinic acid
CID 18801166
2-[(2S)-2-acetyloxy-2-[(2R)-5-oxo-3,4-bis(phenylmethoxy)-2H-furan-2-yl]ethyl]hexadecanoic acid
CID 118355029

Frequently Asked Questions

What is the IUPAC name of [1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
The IUPAC name of [1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate (CID 78056604) is [1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate.
What is the SMILES notation for [1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
The canonical SMILES for [1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate is COc1ccc(COC2=C(OCc3ccc(OC)cc3)C(C(CO)OP(=O)(O)O)OC2=O)cc1.
What is the InChIKey of [1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
The InChIKey is DCFHQEVEGFEKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25O11P/c1-28-16-7-3-14(4-8-16)12-30-20-19(18(11-23)33-34(25,26)27)32-22(24)21(20)31-13-15-5-9-17(29-2)10-6-15/h3-10,18-19,23H,11-13H2,1-2H3,(H2,25,26,27).
What are the key properties of [1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate?
[1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate has a molecular weight of 496.41 g/mol, XLogP of 2.04, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,4-bis[(4-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate is sourced from PubChem (CID 78056604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).