dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate

C34H31N2O13P — CID 71609408

IUPACdibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
SMILESO=C1O[C@H]([C@H](CO)OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCc2cccc([N+](=O)[O-])c2)=C1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C34H31N2O13P/c37-19-30(49-50(43,46-22-24-9-3-1-4-10-24)47-23-25-11-5-2-6-12-25)31-32(44-20-26-13-7-15-28(17-26)35(39)40)33(34(38)48-31)45-21-27-14-8-16-29(18-27)36(41)42/h1-18,30-31,37H,19-23H2/t30-,31+/m0/s1
InChIKeyYVGKDNZZURAYTK-IOWSJCHKSA-N
MW706.60 g/mol
LogP6.29
Rot. Bonds18

About dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate

dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate (PubChem CID 71609408) has the molecular formula C34H31N2O13P and a molecular weight of 706.60 g/mol. Its IUPAC name is dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate.

Molecular Properties

Compound Namedibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
PubChem CID71609408
Molecular FormulaC34H31N2O13P
Molecular Weight706.60 g/mol
Exact Mass706.16
IUPAC Namedibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate
SMILESO=C1O[C@H]([C@H](CO)OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCc2cccc([N+](=O)[O-])c2)=C1OCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C34H31N2O13P/c37-19-30(49-50(43,46-22-24-9-3-1-4-10-24)47-23-25-11-5-2-6-12-25)31-32(44-20-26-13-7-15-28(17-26)35(39)40)33(34(38)48-31)45-21-27-14-8-16-29(18-27)36(41)42/h1-18,30-31,37H,19-23H2/t30-,31+/m0/s1
InChIKeyYVGKDNZZURAYTK-IOWSJCHKSA-N
XLogP6.29
TPSA196.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.60
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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[(3-methoxyphenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(3-methoxyphenyl)methyl] phosphate
CID 71261946
[1-[3,4-bis[(2-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] bis[(2-fluorophenyl)methyl] phosphate
CID 78056531
[1-[3,4-bis[(4-fluorophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dihydrogen phosphate
CID 78056602
2-(1-hydroxy-2-methoxyethyl)-3,4-bis(phenylmethoxy)-2H-furan-5-one
CID 142525192
ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
3-[(3-nitrophenyl)methoxy]propane-1,2-diol
CID 56629531
[5-fluoro-3-(hydroxymethyl)-2-[(3-nitrophenyl)methoxy]phenyl]methanol
CID 112788151
1-[2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 43503886
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?
The IUPAC name of dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate (CID 71609408) is dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate.
What is the SMILES notation for dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?
The canonical SMILES for dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate is O=C1O[C@H]([C@H](CO)OP(=O)(OCc2ccccc2)OCc2ccccc2)C(OCc2cccc([N+](=O)[O-])c2)=C1OCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?
The InChIKey is YVGKDNZZURAYTK-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H31N2O13P/c37-19-30(49-50(43,46-22-24-9-3-1-4-10-24)47-23-25-11-5-2-6-12-25)31-32(44-20-26-13-7-15-28(17-26)35(39)40)33(34(38)48-31)45-21-27-14-8-16-29(18-27)36(41)42/h1-18,30-31,37H,19-23H2/t30-,31+/m0/s1.
What are the key properties of dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate?
dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate has a molecular weight of 706.60 g/mol, XLogP of 6.29, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl [(1S)-1-[(2R)-3,4-bis[(3-nitrophenyl)methoxy]-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] phosphate is sourced from PubChem (CID 71609408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).