[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate

C27H28FNO8 — CID 101470836

IUPAC[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate
SMILESO=C(OC[C@@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@H](F)COCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H28FNO8/c28-23(17-35-15-19-7-3-1-4-8-19)25(30)26(31)24(36-16-20-9-5-2-6-10-20)18-37-27(32)21-11-13-22(14-12-21)29(33)34/h1-14,23-26,30-31H,15-18H2/t23-,24-,25-,26-/m1/s1
InChIKeyOZIJMFSRNILYAN-VEYUFSJPSA-N
MW513.52 g/mol
LogP3.61
Rot. Bonds14

About [(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate

[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate (PubChem CID 101470836) has the molecular formula C27H28FNO8 and a molecular weight of 513.52 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate
PubChem CID101470836
Molecular FormulaC27H28FNO8
Molecular Weight513.52 g/mol
Exact Mass513.18
IUPAC Name[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate
SMILESO=C(OC[C@@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@H](F)COCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H28FNO8/c28-23(17-35-15-19-7-3-1-4-8-19)25(30)26(31)24(36-16-20-9-5-2-6-10-20)18-37-27(32)21-11-13-22(14-12-21)29(33)34/h1-14,23-26,30-31H,15-18H2/t23-,24-,25-,26-/m1/s1
InChIKeyOZIJMFSRNILYAN-VEYUFSJPSA-N
XLogP3.61
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
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'}

Analyze [(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate with MolForge

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Related Compounds

(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
[1-benzyl-5-[(1S)-1-hydroxy-2-phenylmethoxyethyl]triazol-4-yl]methyl 4-nitrobenzoate
CID 139093564
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
(4-nitrophenyl)methyl 4-(difluoromethoxy)benzoate
CID 84602222
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
CID 18358352
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263
(4-nitrophenyl)methyl 4-[(E)-2-phenylethenyl]benzoate
CID 50888339
(2R,3R,4R,5R)-2,4,5-trifluoro-1,6-bis(phenylmethoxy)hexan-3-ol
CID 15965591
[(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate
CID 90475561
[(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate
CID 118288346
(3S,4S)-4-hydroxy-4-(4-nitrophenyl)-3-phenylmethoxybutan-2-one
CID 102383826

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate?
The IUPAC name of [(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate (CID 101470836) is [(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate.
What is the SMILES notation for [(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate?
The canonical SMILES for [(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate is O=C(OC[C@@H](OCc1ccccc1)[C@@H](O)[C@H](O)[C@H](F)COCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate?
The InChIKey is OZIJMFSRNILYAN-VEYUFSJPSA-N. The full InChI is InChI=1S/C27H28FNO8/c28-23(17-35-15-19-7-3-1-4-8-19)25(30)26(31)24(36-16-20-9-5-2-6-10-20)18-37-27(32)21-11-13-22(14-12-21)29(33)34/h1-14,23-26,30-31H,15-18H2/t23-,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate?
[(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate has a molecular weight of 513.52 g/mol, XLogP of 3.61, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-5-fluoro-3,4-dihydroxy-2,6-bis(phenylmethoxy)hexyl] 4-nitrobenzoate is sourced from PubChem (CID 101470836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).