5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid

C24H31NO12 — CID 137357254

IUPAC5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid
SMILESCCCC(=O)OC1CO[C@H](Oc2ccc([N+](=O)[O-])cc2C(=O)O)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C24H31NO12/c1-4-7-18(26)34-17-13-33-24(35-16-11-10-14(25(31)32)12-15(16)23(29)30)22(37-20(28)9-6-3)21(17)36-19(27)8-5-2/h10-12,17,21-22,24H,4-9,13H2,1-3H3,(H,29,30)/t17?,21-,22+,24+/m0/s1
InChIKeyQZBDIKSMIWVLNZ-DEDGIOOASA-N
MW525.51 g/mol
LogP3.16
Rot. Bonds13

About 5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid

5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid (PubChem CID 137357254) has the molecular formula C24H31NO12 and a molecular weight of 525.51 g/mol. Its IUPAC name is 5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid.

Molecular Properties

Compound Name5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid
PubChem CID137357254
Molecular FormulaC24H31NO12
Molecular Weight525.51 g/mol
Exact Mass525.18
IUPAC Name5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid
SMILESCCCC(=O)OC1CO[C@H](Oc2ccc([N+](=O)[O-])cc2C(=O)O)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC
InChIInChI=1S/C24H31NO12/c1-4-7-18(26)34-17-13-33-24(35-16-11-10-14(25(31)32)12-15(16)23(29)30)22(37-20(28)9-6-3)21(17)36-19(27)8-5-2/h10-12,17,21-22,24H,4-9,13H2,1-3H3,(H,29,30)/t17?,21-,22+,24+/m0/s1
InChIKeyQZBDIKSMIWVLNZ-DEDGIOOASA-N
XLogP3.16
TPSA177.80 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid
CID 43184670
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)oxan-3-yl]oxyoxan-3-yl] acetate
CID 101384613
[(3R,4S,5S,6R)-4-acetyloxy-6-(2,4-dinitrophenoxy)-5-fluorooxan-3-yl] acetate
CID 172882906
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5R)-3,5-diacetyloxy-2-(4-nitrophenoxy)oxan-4-yl]oxyoxan-3-yl]oxyoxan-3-yl] acetate
CID 101384612
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
2-[(5-methyloxolan-2-yl)methoxy]-5-nitrobenzoic acid
CID 103134540
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
2-(cyclopentylmethoxy)-5-nitrobenzoic acid
CID 61343557
5-nitro-2-(2-propylsulfonylethoxy)benzoic acid
CID 106725203
2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid
CID 43472842

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid?
The IUPAC name of 5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid (CID 137357254) is 5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid.
What is the SMILES notation for 5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid?
The canonical SMILES for 5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid is CCCC(=O)OC1CO[C@H](Oc2ccc([N+](=O)[O-])cc2C(=O)O)[C@H](OC(=O)CCC)[C@H]1OC(=O)CCC.
What is the InChIKey of 5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid?
The InChIKey is QZBDIKSMIWVLNZ-DEDGIOOASA-N. The full InChI is InChI=1S/C24H31NO12/c1-4-7-18(26)34-17-13-33-24(35-16-11-10-14(25(31)32)12-15(16)23(29)30)22(37-20(28)9-6-3)21(17)36-19(27)8-5-2/h10-12,17,21-22,24H,4-9,13H2,1-3H3,(H,29,30)/t17?,21-,22+,24+/m0/s1.
What are the key properties of 5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid?
5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid has a molecular weight of 525.51 g/mol, XLogP of 3.16, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(2R,3R,4S,5S)-3,4,5-tri(butanoyloxy)oxan-2-yl]oxybenzoic acid is sourced from PubChem (CID 137357254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).