[(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate

C27H29F3N2O9 — CID 101459790

IUPAC[(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate
SMILESCCCCCCC[C@H]1O[C@@H](C(F)(F)F)C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H29F3N2O9/c1-2-3-4-5-6-7-21-24(41-26(34)18-10-14-20(15-11-18)32(37)38)22(16-23(39-21)27(28,29)30)40-25(33)17-8-12-19(13-9-17)31(35)36/h8-15,21-24H,2-7,16H2,1H3/t21-,22+,23-,24-/m1/s1
InChIKeyVLMMKAHXNUGSGY-UEQSERJNSA-N
MW582.53 g/mol
LogP6.33
Rot. Bonds12

About [(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate

[(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate (PubChem CID 101459790) has the molecular formula C27H29F3N2O9 and a molecular weight of 582.53 g/mol. Its IUPAC name is [(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate
PubChem CID101459790
Molecular FormulaC27H29F3N2O9
Molecular Weight582.53 g/mol
Exact Mass582.18
IUPAC Name[(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate
SMILESCCCCCCC[C@H]1O[C@@H](C(F)(F)F)C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H29F3N2O9/c1-2-3-4-5-6-7-21-24(41-26(34)18-10-14-20(15-11-18)32(37)38)22(16-23(39-21)27(28,29)30)40-25(33)17-8-12-19(13-9-17)31(35)36/h8-15,21-24H,2-7,16H2,1H3/t21-,22+,23-,24-/m1/s1
InChIKeyVLMMKAHXNUGSGY-UEQSERJNSA-N
XLogP6.33
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluorooctan-2-yl 4-nitrobenzoate
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[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
CID 54123853
[(2S,3S,5S)-5-(hydroxymethyl)-2-pentyloxolan-3-yl] benzoate
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[(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate
CID 130378412
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate
CID 132582425
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
(5-methyl-2-prop-1-en-2-ylcyclohexyl) 4-nitrobenzoate
CID 12614976
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 40805842
[2-(aminomethyl)-4-fluoro-6-hydroxyoxan-3-yl] 4-nitrobenzoate
CID 142537483
butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 170431357
[(2S,3R,4S)-6-hydroxy-2-methyl-3-[(2S,4S,5S,6S)-6-methyl-5-(4-nitrobenzoyl)oxy-4-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]oxyoxan-4-yl] 4-nitrobenzoate
CID 10699652

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate?
The IUPAC name of [(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate (CID 101459790) is [(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate is CCCCCCC[C@H]1O[C@@H](C(F)(F)F)C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate?
The InChIKey is VLMMKAHXNUGSGY-UEQSERJNSA-N. The full InChI is InChI=1S/C27H29F3N2O9/c1-2-3-4-5-6-7-21-24(41-26(34)18-10-14-20(15-11-18)32(37)38)22(16-23(39-21)27(28,29)30)40-25(33)17-8-12-19(13-9-17)31(35)36/h8-15,21-24H,2-7,16H2,1H3/t21-,22+,23-,24-/m1/s1.
What are the key properties of [(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate?
[(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate has a molecular weight of 582.53 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate is sourced from PubChem (CID 101459790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).