(Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate

C41H62F4O10 — CID 159126231

IUPAC(Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1C(O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O.CCCCC(F)(F)C1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2C/C=C\CCCC(=O)OC)O1
InChIInChI=1S/C21H32F2O5.C20H30F2O5/c1-3-4-12-20(22,23)21(26)13-11-16-15(17(24)14-18(16)28-21)9-7-5-6-8-10-19(25)27-2;1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h5,7,15-16,18,26H,3-4,6,8-14H2,1-2H3;4,6,14-15,17,24H,2-3,5,7-13H2,1H3,(H,26,27)/b7-5-;6-4-/t15-,16-,18-,21?;14-,15-,17?/m11/s1
InChIKeyKGHSGAZIVBCOFR-YZZMYWSOSA-N
MW790.93 g/mol
LogP8.10
Rot. Bonds23

About (Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate

(Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate (PubChem CID 159126231) has the molecular formula C41H62F4O10 and a molecular weight of 790.93 g/mol. Its IUPAC name is (Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate.

Molecular Properties

Compound Name(Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate
PubChem CID159126231
Molecular FormulaC41H62F4O10
Molecular Weight790.93 g/mol
Exact Mass790.43
IUPAC Name(Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate
SMILESCCCCC(F)(F)C(=O)CC[C@H]1C(O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O.CCCCC(F)(F)C1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2C/C=C\CCCC(=O)OC)O1
InChIInChI=1S/C21H32F2O5.C20H30F2O5/c1-3-4-12-20(22,23)21(26)13-11-16-15(17(24)14-18(16)28-21)9-7-5-6-8-10-19(25)27-2;1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h5,7,15-16,18,26H,3-4,6,8-14H2,1-2H3;4,6,14-15,17,24H,2-3,5,7-13H2,1H3,(H,26,27)/b7-5-;6-4-/t15-,16-,18-,21?;14-,15-,17?/m11/s1
InChIKeyKGHSGAZIVBCOFR-YZZMYWSOSA-N
XLogP8.10
TPSA164.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.93
LogP ≤ 58.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate?
The IUPAC name of (Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate (CID 159126231) is (Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate.
What is the SMILES notation for (Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate?
The canonical SMILES for (Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate is CCCCC(F)(F)C(=O)CC[C@H]1C(O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O.CCCCC(F)(F)C1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2C/C=C\CCCC(=O)OC)O1.
What is the InChIKey of (Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate?
The InChIKey is KGHSGAZIVBCOFR-YZZMYWSOSA-N. The full InChI is InChI=1S/C21H32F2O5.C20H30F2O5/c1-3-4-12-20(22,23)21(26)13-11-16-15(17(24)14-18(16)28-21)9-7-5-6-8-10-19(25)27-2;1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h5,7,15-16,18,26H,3-4,6,8-14H2,1-2H3;4,6,14-15,17,24H,2-3,5,7-13H2,1H3,(H,26,27)/b7-5-;6-4-/t15-,16-,18-,21?;14-,15-,17?/m11/s1.
What are the key properties of (Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate?
(Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate has a molecular weight of 790.93 g/mol, XLogP of 8.10, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid;methyl (Z)-7-[(4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]hept-5-enoate is sourced from PubChem (CID 159126231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).