carbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane

C60H80F4N2O16 — CID 159081036

IUPACcarbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane
SMILESCCC[N+](=O)[O-].CCOC(=O)C(CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[N+](=O)[O-].CCOC(O)C(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.O=C=O
InChIInChI=1S/C29H37F2NO7.C27H36F2O5.C3H7NO2.CO2/c1-5-24-20(3)25(37-18-21-13-9-7-10-14-21)26(38-19-22-15-11-8-12-16-22)28(4,39-24)29(30,31)17-23(32(34)35)27(33)36-6-2;1-5-22-19(3)23(32-17-20-13-9-7-10-14-20)24(33-18-21-15-11-8-12-16-21)26(4,34-22)27(28,29)25(30)31-6-2;1-2-3-4(5)6;2-1-3/h7-16,20,23-26H,5-6,17-19H2,1-4H3;7-16,19,22-25,30H,5-6,17-18H2,1-4H3;2-3H2,1H3;/t20-,23?,24+,25-,26+,28+;19-,22+,23-,24+,25?,26+;;/m00../s1
InChIKeyKAVXWOHNOZHMDE-VKPGXYRNSA-N
MW1161.29 g/mol
LogP11.04
Rot. Bonds26

About carbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane

carbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane (PubChem CID 159081036) has the molecular formula C60H80F4N2O16 and a molecular weight of 1161.29 g/mol. Its IUPAC name is carbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane.

Molecular Properties

Compound Namecarbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane
PubChem CID159081036
Molecular FormulaC60H80F4N2O16
Molecular Weight1161.29 g/mol
Exact Mass1160.54
IUPAC Namecarbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane
SMILESCCC[N+](=O)[O-].CCOC(=O)C(CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[N+](=O)[O-].CCOC(O)C(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.O=C=O
InChIInChI=1S/C29H37F2NO7.C27H36F2O5.C3H7NO2.CO2/c1-5-24-20(3)25(37-18-21-13-9-7-10-14-21)26(38-19-22-15-11-8-12-16-22)28(4,39-24)29(30,31)17-23(32(34)35)27(33)36-6-2;1-5-22-19(3)23(32-17-20-13-9-7-10-14-20)24(33-18-21-15-11-8-12-16-21)26(4,34-22)27(28,29)25(30)31-6-2;1-2-3-4(5)6;2-1-3/h7-16,20,23-26H,5-6,17-19H2,1-4H3;7-16,19,22-25,30H,5-6,17-18H2,1-4H3;2-3H2,1H3;/t20-,23?,24+,25-,26+,28+;19-,22+,23-,24+,25?,26+;;/m00../s1
InChIKeyKAVXWOHNOZHMDE-VKPGXYRNSA-N
XLogP11.04
TPSA231.56 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001161.29
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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 carbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane?
The IUPAC name of carbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane (CID 159081036) is carbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane.
What is the SMILES notation for carbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane?
The canonical SMILES for carbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane is CCC[N+](=O)[O-].CCOC(=O)C(CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[N+](=O)[O-].CCOC(O)C(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.O=C=O.
What is the InChIKey of carbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane?
The InChIKey is KAVXWOHNOZHMDE-VKPGXYRNSA-N. The full InChI is InChI=1S/C29H37F2NO7.C27H36F2O5.C3H7NO2.CO2/c1-5-24-20(3)25(37-18-21-13-9-7-10-14-21)26(38-19-22-15-11-8-12-16-22)28(4,39-24)29(30,31)17-23(32(34)35)27(33)36-6-2;1-5-22-19(3)23(32-17-20-13-9-7-10-14-20)24(33-18-21-15-11-8-12-16-21)26(4,34-22)27(28,29)25(30)31-6-2;1-2-3-4(5)6;2-1-3/h7-16,20,23-26H,5-6,17-19H2,1-4H3;7-16,19,22-25,30H,5-6,17-18H2,1-4H3;2-3H2,1H3;/t20-,23?,24+,25-,26+,28+;19-,22+,23-,24+,25?,26+;;/m00../s1.
What are the key properties of carbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane?
carbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane has a molecular weight of 1161.29 g/mol, XLogP of 11.04, 26 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;1-ethoxy-2-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-2,2-difluoroethanol;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;1-nitropropane is sourced from PubChem (CID 159081036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).