[(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide)

C68H80N4O21S2 — CID 158886400

About [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide)

[(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide) (PubChem CID 158886400) has the molecular formula C68H80N4O21S2 and a molecular weight of 1353.53 g/mol. Its IUPAC name is [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide).

Molecular Properties

• Compound Name: [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide)
• PubChem CID: 158886400
• Molecular Formula: C68H80N4O21S2
• Molecular Weight: 1353.53 g/mol
• Exact Mass: 1352.48
• IUPAC Name: [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide)
• SMILES: C=C(C)C(=C)[C@@H](C[C@@H]1O[C@H](C[C@@H](CC)OC(=O)c2ccccc2)[C@H](C)[C@H]1Cc1ccccc1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.C=C(C)C(=C)[C@@H](O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1Cc1ccccc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=S=O.O=S=O
• InChI: InChI=1S/C37H40N2O9.C24H36O2.C7H4N2O6.2O2S/c1-6-31(46-36(40)27-15-11-8-12-16-27)21-33-25(5)32(17-26-13-9-7-10-14-26)35(47-33)22-34(24(4)23(2)3)48-37(41)28-18-29(38(42)43)20-30(19-28)39(44)45;1-7-17(4)13-23-19(6)21(14-20-11-9-8-10-12-20)24(26-23)15-22(25)18(5)16(2)3;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*1-3-2/h7-16,18-20,25,31-35H,2,4,6,17,21-22H2,1,3,5H3;8-12,17,19,21-25H,2,5,7,13-15H2,1,3-4,6H3;1-3H,(H,10,11);;/t25-,31-,32-,33-,34-,35+;17-,19-,21-,22+,23-,24+;;;/m11.../s1
• InChIKey: JDRLMHNQWMSZLP-YCKWMONPSA-N
• XLogP: 13.27
• TPSA: 369.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.53
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide)?

The IUPAC name of [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide) (CID 158886400) is [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide).

What is the SMILES notation for [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide)?

The canonical SMILES for [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide) is C=C(C)C(=C)[C@@H](C[C@@H]1O[C@H](C[C@@H](CC)OC(=O)c2ccccc2)[C@H](C)[C@H]1Cc1ccccc1)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.C=C(C)C(=C)[C@@H](O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1Cc1ccccc1.O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=S=O.O=S=O.

What is the InChIKey of [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide)?

The InChIKey is JDRLMHNQWMSZLP-YCKWMONPSA-N. The full InChI is InChI=1S/C37H40N2O9.C24H36O2.C7H4N2O6.2O2S/c1-6-31(46-36(40)27-15-11-8-12-16-27)21-33-25(5)32(17-26-13-9-7-10-14-26)35(47-33)22-34(24(4)23(2)3)48-37(41)28-18-29(38(42)43)20-30(19-28)39(44)45;1-7-17(4)13-23-19(6)21(14-20-11-9-8-10-12-20)24(26-23)15-22(25)18(5)16(2)3;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*1-3-2/h7-16,18-20,25,31-35H,2,4,6,17,21-22H2,1,3,5H3;8-12,17,19,21-25H,2,5,7,13-15H2,1,3-4,6H3;1-3H,(H,10,11);;/t25-,31-,32-,33-,34-,35+;17-,19-,21-,22+,23-,24+;;;/m11.../s1.

What are the key properties of [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide)?

[(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide) has a molecular weight of 1353.53 g/mol, XLogP of 13.27, 27 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(2S,3R,4R,5R)-5-[(2R)-2-benzoyloxybutyl]-3-benzyl-4-methyloxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-yl] 3,5-dinitrobenzoate;(2S)-1-[(2S,3R,4R,5R)-3-benzyl-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-4-methyl-3-methylidenepent-4-en-2-ol;3,5-dinitrobenzoic acid;bis(sulfur dioxide) is sourced from PubChem (CID 158886400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).