prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate

C32H32N2O13 — CID 177053341

About prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate

prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate (PubChem CID 177053341) has the molecular formula C32H32N2O13 and a molecular weight of 652.61 g/mol. Its IUPAC name is prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate
• PubChem CID: 177053341
• Molecular Formula: C32H32N2O13
• Molecular Weight: 652.61 g/mol
• Exact Mass: 652.19
• IUPAC Name: prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate
• SMILES: C=CCOC(=O)c1nc2ccccc2cc1OCc1ccc(O[C@@H]2O[C@H](COC(C)=O)C[C@H](OC(C)=O)[C@H]2OC(C)=O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C32H32N2O13/c1-5-12-41-31(38)29-27(14-22-8-6-7-9-24(22)33-29)43-16-21-10-11-26(25(13-21)34(39)40)47-32-30(45-20(4)37)28(44-19(3)36)15-23(46-32)17-42-18(2)35/h5-11,13-14,23,28,30,32H,1,12,15-17H2,2-4H3/t23-,28-,30+,32-/m0/s1
• InChIKey: DDZFAROYTHQXDD-PRHMDTTFSA-N
• XLogP: 3.99
• TPSA: 188.92 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.61
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate?

The IUPAC name of prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate (CID 177053341) is prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate.

What is the SMILES notation for prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate?

The canonical SMILES for prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate is C=CCOC(=O)c1nc2ccccc2cc1OCc1ccc(O[C@@H]2O[C@H](COC(C)=O)C[C@H](OC(C)=O)[C@H]2OC(C)=O)c([N+](=O)[O-])c1.

What is the InChIKey of prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate?

The InChIKey is DDZFAROYTHQXDD-PRHMDTTFSA-N. The full InChI is InChI=1S/C32H32N2O13/c1-5-12-41-31(38)29-27(14-22-8-6-7-9-24(22)33-29)43-16-21-10-11-26(25(13-21)34(39)40)47-32-30(45-20(4)37)28(44-19(3)36)15-23(46-32)17-42-18(2)35/h5-11,13-14,23,28,30,32H,1,12,15-17H2,2-4H3/t23-,28-,30+,32-/m0/s1.

What are the key properties of prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate?

prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate has a molecular weight of 652.61 g/mol, XLogP of 3.99, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 3-[[4-[(2S,3R,4S,6S)-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3-nitrophenyl]methoxy]quinoline-2-carboxylate is sourced from PubChem (CID 177053341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).