ethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate

C35H41F2NO10 — CID 57411774

IUPACethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate
SMILESCCOC(=O)C(CC(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCOC)[N+](=O)[O-]
InChIInChI=1S/C35H41F2NO10/c1-3-44-34(39)28(38(40)41)19-35(36,37)33-32(47-24-42-2)31(46-22-27-17-11-6-12-18-27)30(45-21-26-15-9-5-10-16-26)29(48-33)23-43-20-25-13-7-4-8-14-25/h4-18,28-33H,3,19-24H2,1-2H3/t28?,29-,30+,31+,32-,33+/m1/s1
InChIKeyONLBWBQPSKYEAU-LZTIPKARSA-N
MW673.71 g/mol
LogP5.36
Rot. Bonds19

About ethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate

ethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate (PubChem CID 57411774) has the molecular formula C35H41F2NO10 and a molecular weight of 673.71 g/mol. Its IUPAC name is ethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate
PubChem CID57411774
Molecular FormulaC35H41F2NO10
Molecular Weight673.71 g/mol
Exact Mass673.27
IUPAC Nameethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate
SMILESCCOC(=O)C(CC(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCOC)[N+](=O)[O-]
InChIInChI=1S/C35H41F2NO10/c1-3-44-34(39)28(38(40)41)19-35(36,37)33-32(47-24-42-2)31(46-22-27-17-11-6-12-18-27)30(45-21-26-15-9-5-10-16-26)29(48-33)23-43-20-25-13-7-4-8-14-25/h4-18,28-33H,3,19-24H2,1-2H3/t28?,29-,30+,31+,32-,33+/m1/s1
InChIKeyONLBWBQPSKYEAU-LZTIPKARSA-N
XLogP5.36
TPSA124.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.71
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate?
The IUPAC name of ethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate (CID 57411774) is ethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate.
What is the SMILES notation for ethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate?
The canonical SMILES for ethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate is CCOC(=O)C(CC(F)(F)[C@H]1O[C@H](COCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCOC)[N+](=O)[O-].
What is the InChIKey of ethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate?
The InChIKey is ONLBWBQPSKYEAU-LZTIPKARSA-N. The full InChI is InChI=1S/C35H41F2NO10/c1-3-44-34(39)28(38(40)41)19-35(36,37)33-32(47-24-42-2)31(46-22-27-17-11-6-12-18-27)30(45-21-26-15-9-5-10-16-26)29(48-33)23-43-20-25-13-7-4-8-14-25/h4-18,28-33H,3,19-24H2,1-2H3/t28?,29-,30+,31+,32-,33+/m1/s1.
What are the key properties of ethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate?
ethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate has a molecular weight of 673.71 g/mol, XLogP of 5.36, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-4-[(2S,3R,4S,5S,6R)-3-(methoxymethoxy)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]-2-nitrobutanoate is sourced from PubChem (CID 57411774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).