2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

C24H32N2O12S — CID 70602478

About 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 70602478) has the molecular formula C24H32N2O12S and a molecular weight of 572.59 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• PubChem CID: 70602478
• Molecular Formula: C24H32N2O12S
• Molecular Weight: 572.59 g/mol
• Exact Mass: 572.17
• IUPAC Name: 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
• SMILES: CCS(=O)(=O)C1=C(C)NC(C)=C(C(=O)OCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C24H32N2O12S/c1-4-39(34,35)22-13(3)25-12(2)17(18(22)14-7-5-6-8-15(14)26(32)33)23(31)36-9-10-37-24-21(30)20(29)19(28)16(11-27)38-24/h5-8,16,18-21,24-25,27-30H,4,9-11H2,1-3H3/t16-,18?,19-,20+,21-,24+/m1/s1
• InChIKey: ZRDRQESNYXWXTP-NMAVGURCSA-N
• XLogP: -0.42
• TPSA: 214.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.59
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The IUPAC name of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate (CID 70602478) is 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate.

What is the SMILES notation for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The canonical SMILES for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is CCS(=O)(=O)C1=C(C)NC(C)=C(C(=O)OCCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1c1ccccc1[N+](=O)[O-].

What is the InChIKey of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

The InChIKey is ZRDRQESNYXWXTP-NMAVGURCSA-N. The full InChI is InChI=1S/C24H32N2O12S/c1-4-39(34,35)22-13(3)25-12(2)17(18(22)14-7-5-6-8-15(14)26(32)33)23(31)36-9-10-37-24-21(30)20(29)19(28)16(11-27)38-24/h5-8,16,18-21,24-25,27-30H,4,9-11H2,1-3H3/t16-,18?,19-,20+,21-,24+/m1/s1.

What are the key properties of 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate?

2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 572.59 g/mol, XLogP of -0.42, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 5-ethylsulfonyl-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70602478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).