acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol

C145H163N3O35S3 — CID 159442715

About acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol

acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol (PubChem CID 159442715) has the molecular formula C145H163N3O35S3 and a molecular weight of 2604.09 g/mol. Its IUPAC name is acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol.

Molecular Properties

• Compound Name: acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol
• PubChem CID: 159442715
• Molecular Formula: C145H163N3O35S3
• Molecular Weight: 2604.09 g/mol
• Exact Mass: 2602.02
• IUPAC Name: acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol
• SMILES: CC(=O)OC(C)=O.CC(=O)O[C@@H]1C=C[C@H](O)[C@H]1COCc1ccccc1.CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)C1COCc1ccccc1.CC1=CC[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.C[C@@H]1C=C[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.O=[N+]([O-])C([C@@H]1C=C[C@H](O)[C@H]1COCc1ccccc1)S(=O)(=O)c1ccccc1.O=[N+]([O-])C([C@@H]1C=C[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1)S(=O)(=O)c1ccccc1.O=[N+]([O-])CS(=O)(=O)c1ccccc1.O[C@@H]1C=C[C@H](O)C1COCc1ccccc1
• InChI: InChI=1S/C27H27NO6S.2C21H24O2.C20H21NO6S.C17H20O5.C15H18O4.C13H16O3.C7H7NO4S.C4H6O3/c29-28(30)27(35(31,32)23-14-8-3-9-15-23)24-16-17-26(34-19-22-12-6-2-7-13-22)25(24)20-33-18-21-10-4-1-5-11-21;2*1-17-12-13-21(23-15-19-10-6-3-7-11-19)20(17)16-22-14-18-8-4-2-5-9-18;22-19-12-11-17(18(19)14-27-13-15-7-3-1-4-8-15)20(21(23)24)28(25,26)16-9-5-2-6-10-16;1-12(18)21-16-8-9-17(22-13(2)19)15(16)11-20-10-14-6-4-3-5-7-14;1-11(16)19-15-8-7-14(17)13(15)10-18-9-12-5-3-2-4-6-12;14-12-6-7-13(15)11(12)9-16-8-10-4-2-1-3-5-10;9-8(10)6-13(11,12)7-4-2-1-3-5-7;1-3(5)7-4(2)6/h1-17,24-27H,18-20H2;2-12,20-21H,13-16H2,1H3;2-13,17,20-21H,14-16H2,1H3;1-12,17-20,22H,13-14H2;3-9,15-17H,10-11H2,1-2H3;2-8,13-15,17H,9-10H2,1H3;1-7,11-15H,8-9H2;1-5H,6H2;1-2H3/t24-,25+,26+,27?;20-,21-;17-,20+,21+;17-,18+,19+,20?;15?,16-,17+;13-,14+,15-;11?,12-,13+;;/m1011.1.../s1
• InChIKey: LSJKTPCZHKJWCQ-JINOOHHCSA-N
• XLogP: 22.31
• TPSA: 527.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 51
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2604.09
LogP ≤ 5	22.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol?

The IUPAC name of acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol (CID 159442715) is acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol.

What is the SMILES notation for acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol?

The canonical SMILES for acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol is CC(=O)OC(C)=O.CC(=O)O[C@@H]1C=C[C@H](O)[C@H]1COCc1ccccc1.CC(=O)O[C@H]1C=C[C@@H](OC(C)=O)C1COCc1ccccc1.CC1=CC[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.C[C@@H]1C=C[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.O=[N+]([O-])C([C@@H]1C=C[C@H](O)[C@H]1COCc1ccccc1)S(=O)(=O)c1ccccc1.O=[N+]([O-])C([C@@H]1C=C[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1)S(=O)(=O)c1ccccc1.O=[N+]([O-])CS(=O)(=O)c1ccccc1.O[C@@H]1C=C[C@H](O)C1COCc1ccccc1.

What is the InChIKey of acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol?

The InChIKey is LSJKTPCZHKJWCQ-JINOOHHCSA-N. The full InChI is InChI=1S/C27H27NO6S.2C21H24O2.C20H21NO6S.C17H20O5.C15H18O4.C13H16O3.C7H7NO4S.C4H6O3/c29-28(30)27(35(31,32)23-14-8-3-9-15-23)24-16-17-26(34-19-22-12-6-2-7-13-22)25(24)20-33-18-21-10-4-1-5-11-21;2*1-17-12-13-21(23-15-19-10-6-3-7-11-19)20(17)16-22-14-18-8-4-2-5-9-18;22-19-12-11-17(18(19)14-27-13-15-7-3-1-4-8-15)20(21(23)24)28(25,26)16-9-5-2-6-10-16;1-12(18)21-16-8-9-17(22-13(2)19)15(16)11-20-10-14-6-4-3-5-7-14;1-11(16)19-15-8-7-14(17)13(15)10-18-9-12-5-3-2-4-6-12;14-12-6-7-13(15)11(12)9-16-8-10-4-2-1-3-5-10;9-8(10)6-13(11,12)7-4-2-1-3-5-7;1-3(5)7-4(2)6/h1-17,24-27H,18-20H2;2-12,20-21H,13-16H2,1H3;2-13,17,20-21H,14-16H2,1H3;1-12,17-20,22H,13-14H2;3-9,15-17H,10-11H2,1-2H3;2-8,13-15,17H,9-10H2,1H3;1-7,11-15H,8-9H2;1-5H,6H2;1-2H3/t24-,25+,26+,27?;20-,21-;17-,20+,21+;17-,18+,19+,20?;15?,16-,17+;13-,14+,15-;11?,12-,13+;;/m1011.1.../s1.

What are the key properties of acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol?

acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol has a molecular weight of 2604.09 g/mol, XLogP of 22.31, 51 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl acetate;[(1R,4S)-4-acetyloxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-[benzenesulfonyl(nitro)methyl]-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;(1S,4R,5R)-4-[benzenesulfonyl(nitro)methyl]-5-(phenylmethoxymethyl)cyclopent-2-en-1-ol;[(1R,4S,5R)-4-hydroxy-5-(phenylmethoxymethyl)cyclopent-2-en-1-yl] acetate;[(1R,2R,5S)-2-methyl-5-phenylmethoxycyclopent-3-en-1-yl]methoxymethylbenzene;[(1R,5S)-2-methyl-5-phenylmethoxycyclopent-2-en-1-yl]methoxymethylbenzene;nitromethylsulfonylbenzene;(1S,3R)-2-(phenylmethoxymethyl)cyclopent-4-ene-1,3-diol is sourced from PubChem (CID 159442715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).