(2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane

C20H21FN2O8 — CID 122232233

IUPAC(2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane
SMILESCO[C@@H]1[C@H](OCc2ccc([N+](=O)[O-])cc2)[C@@H](COCc2ccc([N+](=O)[O-])cc2)O[C@H]1F
InChIInChI=1S/C20H21FN2O8/c1-28-19-18(30-11-14-4-8-16(9-5-14)23(26)27)17(31-20(19)21)12-29-10-13-2-6-15(7-3-13)22(24)25/h2-9,17-20H,10-12H2,1H3/t17-,18-,19-,20-/m1/s1
InChIKeyJBTDBLLXWZOAJD-UAFMIMERSA-N
MW436.39 g/mol
LogP3.31
Rot. Bonds10

About (2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane

(2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane (PubChem CID 122232233) has the molecular formula C20H21FN2O8 and a molecular weight of 436.39 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane
PubChem CID122232233
Molecular FormulaC20H21FN2O8
Molecular Weight436.39 g/mol
Exact Mass436.13
IUPAC Name(2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane
SMILESCO[C@@H]1[C@H](OCc2ccc([N+](=O)[O-])cc2)[C@@H](COCc2ccc([N+](=O)[O-])cc2)O[C@H]1F
InChIInChI=1S/C20H21FN2O8/c1-28-19-18(30-11-14-4-8-16(9-5-14)23(26)27)17(31-20(19)21)12-29-10-13-2-6-15(7-3-13)22(24)25/h2-9,17-20H,10-12H2,1H3/t17-,18-,19-,20-/m1/s1
InChIKeyJBTDBLLXWZOAJD-UAFMIMERSA-N
XLogP3.31
TPSA123.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R,6R)-2-[(4-nitrophenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71623393
(2R,3S,5S)-2-fluoro-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxane
CID 45039283
(2S,5R)-2-fluoro-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 149274731
(2R,3R,4R,5S,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 90920188
(2S,3R,4S,5S,6R)-2-fluoro-4-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10951949
(2R)-2-[(4-nitrophenyl)methoxymethyl]oxirane
CID 129386146
[(2S,3R,4S,5S,6R)-2-(4-nitrobenzoyl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-nitrobenzoate
CID 22806753
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
(2S,3R,4R,5R)-2,3-dimethoxy-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane
CID 59796294
(2R,3R,4S,5R,6R)-2-fluoro-3,4,5-tris(phenylmethoxy)-6-[[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 102466879
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 134865054

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane?
The IUPAC name of (2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane (CID 122232233) is (2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane.
What is the SMILES notation for (2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane?
The canonical SMILES for (2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane is CO[C@@H]1[C@H](OCc2ccc([N+](=O)[O-])cc2)[C@@H](COCc2ccc([N+](=O)[O-])cc2)O[C@H]1F.
What is the InChIKey of (2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane?
The InChIKey is JBTDBLLXWZOAJD-UAFMIMERSA-N. The full InChI is InChI=1S/C20H21FN2O8/c1-28-19-18(30-11-14-4-8-16(9-5-14)23(26)27)17(31-20(19)21)12-29-10-13-2-6-15(7-3-13)22(24)25/h2-9,17-20H,10-12H2,1H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane?
(2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane has a molecular weight of 436.39 g/mol, XLogP of 3.31, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-fluoro-3-methoxy-4-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxymethyl]oxolane is sourced from PubChem (CID 122232233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).