ethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate

C41H45F2NO9 — CID 57411433

IUPACethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
SMILESCCOC(=O)C(C(C)C(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C41H45F2NO9/c1-3-49-40(45)35(44(46)47)29(2)41(42,43)39-38(52-27-33-22-14-7-15-23-33)37(51-26-32-20-12-6-13-21-32)36(50-25-31-18-10-5-11-19-31)34(53-39)28-48-24-30-16-8-4-9-17-30/h4-23,29,34-39H,3,24-28H2,1-2H3/t29?,34-,35?,36+,37+,38-,39+/m1/s1
InChIKeyWRBFKXLIZWMRKP-BRTVFWBZSA-N
MW733.81 g/mol
LogP7.21
Rot. Bonds19

About ethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate

ethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate (PubChem CID 57411433) has the molecular formula C41H45F2NO9 and a molecular weight of 733.81 g/mol. Its IUPAC name is ethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
PubChem CID57411433
Molecular FormulaC41H45F2NO9
Molecular Weight733.81 g/mol
Exact Mass733.31
IUPAC Nameethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
SMILESCCOC(=O)C(C(C)C(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C41H45F2NO9/c1-3-49-40(45)35(44(46)47)29(2)41(42,43)39-38(52-27-33-22-14-7-15-23-33)37(51-26-32-20-12-6-13-21-32)36(50-25-31-18-10-5-11-19-31)34(53-39)28-48-24-30-16-8-4-9-17-30/h4-23,29,34-39H,3,24-28H2,1-2H3/t29?,34-,35?,36+,37+,38-,39+/m1/s1
InChIKeyWRBFKXLIZWMRKP-BRTVFWBZSA-N
XLogP7.21
TPSA115.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.81
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The IUPAC name of ethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate (CID 57411433) is ethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate.
What is the SMILES notation for ethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The canonical SMILES for ethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate is CCOC(=O)C(C(C)C(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The InChIKey is WRBFKXLIZWMRKP-BRTVFWBZSA-N. The full InChI is InChI=1S/C41H45F2NO9/c1-3-49-40(45)35(44(46)47)29(2)41(42,43)39-38(52-27-33-22-14-7-15-23-33)37(51-26-32-20-12-6-13-21-32)36(50-25-31-18-10-5-11-19-31)34(53-39)28-48-24-30-16-8-4-9-17-30/h4-23,29,34-39H,3,24-28H2,1-2H3/t29?,34-,35?,36+,37+,38-,39+/m1/s1.
What are the key properties of ethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
ethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate has a molecular weight of 733.81 g/mol, XLogP of 7.21, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-3-methyl-2-nitro-4-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate is sourced from PubChem (CID 57411433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).