(4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine

C69H113F6N5O12 — CID 161060147

About (4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine

(4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine (PubChem CID 161060147) has the molecular formula C69H113F6N5O12 and a molecular weight of 1318.67 g/mol. Its IUPAC name is (4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine.

Molecular Properties

• Compound Name: (4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine
• PubChem CID: 161060147
• Molecular Formula: C69H113F6N5O12
• Molecular Weight: 1318.67 g/mol
• Exact Mass: 1317.83
• IUPAC Name: (4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine
• SMILES: CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1.CCCCCCC[C@H]1C(=O)C[C@@H](O)[C@H]1CCC(=O)C(F)(F)CCCC.CCCCCCC[C@H]1C(=O)C[C@H]2OC(O)(C(F)(F)CCCC)CC[C@@H]21.CCN.O=C(n1ccnc1)n1ccnc1
• InChI: InChI=1S/C20H32F2O5.2C20H34F2O3.C7H6N4O.C2H7N/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25;1-3-5-7-8-9-10-15-16-11-13-20(24,19(21,22)12-6-4-2)25-18(16)14-17(15)23;1-3-5-7-8-9-10-15-16(18(24)14-17(15)23)11-12-19(25)20(21,22)13-6-4-2;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-2-3/h14-15,17,26H,2-13H2,1H3,(H,24,25);2*15-16,18,24H,3-14H2,1-2H3;1-6H;2-3H2,1H3/t14-,15-,17-,20-;15-,16-,18-,20?;15-,16+,18-;;/m111../s1
• InChIKey: UDHCMPRJKBPYDW-YIGLTDEFSA-N
• XLogP: 15.20
• TPSA: 263.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.67
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine?

The IUPAC name of (4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine (CID 161060147) is (4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine.

What is the SMILES notation for (4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine?

The canonical SMILES for (4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine is CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1.CCCCCCC[C@H]1C(=O)C[C@@H](O)[C@H]1CCC(=O)C(F)(F)CCCC.CCCCCCC[C@H]1C(=O)C[C@H]2OC(O)(C(F)(F)CCCC)CC[C@@H]21.CCN.O=C(n1ccnc1)n1ccnc1.

What is the InChIKey of (4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine?

The InChIKey is UDHCMPRJKBPYDW-YIGLTDEFSA-N. The full InChI is InChI=1S/C20H32F2O5.2C20H34F2O3.C7H6N4O.C2H7N/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25;1-3-5-7-8-9-10-15-16-11-13-20(24,19(21,22)12-6-4-2)25-18(16)14-17(15)23;1-3-5-7-8-9-10-15-16(18(24)14-17(15)23)11-12-19(25)20(21,22)13-6-4-2;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-2-3/h14-15,17,26H,2-13H2,1H3,(H,24,25);2*15-16,18,24H,3-14H2,1-2H3;1-6H;2-3H2,1H3/t14-,15-,17-,20-;15-,16-,18-,20?;15-,16+,18-;;/m111../s1.

What are the key properties of (4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine?

(4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine has a molecular weight of 1318.67 g/mol, XLogP of 15.20, 34 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5R,7aR)-2-(1,1-difluoropentyl)-5-heptyl-2-hydroxy-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-6-one;7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;(2R,3S,4R)-3-(4,4-difluoro-3-oxooctyl)-2-heptyl-4-hydroxycyclopentan-1-one;di(imidazol-1-yl)methanone;ethanamine is sourced from PubChem (CID 161060147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).