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

C47H49F2NO10 — CID 57410590

IUPACethyl 4,4-difluoro-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
SMILESCCOC(=O)C(CC(F)(F)[C@]1(OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C47H49F2NO10/c1-2-55-45(51)40(50(52)53)28-46(48,49)47(59-33-39-26-16-7-17-27-39)44(58-32-38-24-14-6-15-25-38)43(57-31-37-22-12-5-13-23-37)42(56-30-36-20-10-4-11-21-36)41(60-47)34-54-29-35-18-8-3-9-19-35/h3-27,40-44H,2,28-34H2,1H3/t40?,41-,42+,43+,44-,47-/m1/s1
InChIKeyZBWHEWIVUXRAOQ-UPLCWWNKSA-N
MW825.90 g/mol
LogP8.51
Rot. Bonds22

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

ethyl 4,4-difluoro-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate (PubChem CID 57410590) has the molecular formula C47H49F2NO10 and a molecular weight of 825.90 g/mol. Its IUPAC name is ethyl 4,4-difluoro-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
PubChem CID57410590
Molecular FormulaC47H49F2NO10
Molecular Weight825.90 g/mol
Exact Mass825.33
IUPAC Nameethyl 4,4-difluoro-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate
SMILESCCOC(=O)C(CC(F)(F)[C@]1(OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C47H49F2NO10/c1-2-55-45(51)40(50(52)53)28-46(48,49)47(59-33-39-26-16-7-17-27-39)44(58-32-38-24-14-6-15-25-38)43(57-31-37-22-12-5-13-23-37)42(56-30-36-20-10-4-11-21-36)41(60-47)34-54-29-35-18-8-3-9-19-35/h3-27,40-44H,2,28-34H2,1H3/t40?,41-,42+,43+,44-,47-/m1/s1
InChIKeyZBWHEWIVUXRAOQ-UPLCWWNKSA-N
XLogP8.51
TPSA124.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.90
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(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-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The IUPAC name of ethyl 4,4-difluoro-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate (CID 57410590) is ethyl 4,4-difluoro-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate.
What is the SMILES notation for ethyl 4,4-difluoro-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The canonical SMILES for ethyl 4,4-difluoro-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate is CCOC(=O)C(CC(F)(F)[C@]1(OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of ethyl 4,4-difluoro-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
The InChIKey is ZBWHEWIVUXRAOQ-UPLCWWNKSA-N. The full InChI is InChI=1S/C47H49F2NO10/c1-2-55-45(51)40(50(52)53)28-46(48,49)47(59-33-39-26-16-7-17-27-39)44(58-32-38-24-14-6-15-25-38)43(57-31-37-22-12-5-13-23-37)42(56-30-36-20-10-4-11-21-36)41(60-47)34-54-29-35-18-8-3-9-19-35/h3-27,40-44H,2,28-34H2,1H3/t40?,41-,42+,43+,44-,47-/m1/s1.
What are the key properties of ethyl 4,4-difluoro-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate?
ethyl 4,4-difluoro-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate has a molecular weight of 825.90 g/mol, XLogP of 8.51, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-2-nitro-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butanoate is sourced from PubChem (CID 57410590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).