(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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid

C41H62F4O10 — CID 159392761

IUPAC(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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCC(=O)O.CCCCC(F)(F)C1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2C/C=C\CCCC(=O)O)O1
InChIInChI=1S/C21H32F2O5.C20H30F2O5/c1-2-3-13-21(22,23)19(26)12-11-16-15(17(24)14-18(16)25)9-7-5-4-6-8-10-20(27)28;1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h5,7,15-16,18,25H,2-4,6,8-14H2,1H3,(H,27,28);4,6,14-15,17,26H,2-3,5,7-13H2,1H3,(H,24,25)/b7-5-;6-4-/t15-,16-,18-;14-,15-,17-,20?/m11/s1
InChIKeyLMIFIYLZQABSRG-KMYWTOMCSA-N
MW790.93 g/mol
LogP8.40
Rot. Bonds24

About (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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid

(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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid (PubChem CID 159392761) has the molecular formula C41H62F4O10 and a molecular weight of 790.93 g/mol. Its IUPAC name is (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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid.

Molecular Properties

Compound Name(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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid
PubChem CID159392761
Molecular FormulaC41H62F4O10
Molecular Weight790.93 g/mol
Exact Mass790.43
IUPAC Name(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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCC(=O)O.CCCCC(F)(F)C1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2C/C=C\CCCC(=O)O)O1
InChIInChI=1S/C21H32F2O5.C20H30F2O5/c1-2-3-13-21(22,23)19(26)12-11-16-15(17(24)14-18(16)25)9-7-5-4-6-8-10-20(27)28;1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h5,7,15-16,18,25H,2-4,6,8-14H2,1H3,(H,27,28);4,6,14-15,17,26H,2-3,5,7-13H2,1H3,(H,24,25)/b7-5-;6-4-/t15-,16-,18-;14-,15-,17-,20?/m11/s1
InChIKeyLMIFIYLZQABSRG-KMYWTOMCSA-N
XLogP8.40
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.93
LogP ≤ 58.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid?
The IUPAC name of (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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid (CID 159392761) is (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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid.
What is the SMILES notation for (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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid?
The canonical SMILES for (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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid is CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCCC(=O)O.CCCCC(F)(F)C1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2C/C=C\CCCC(=O)O)O1.
What is the InChIKey of (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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid?
The InChIKey is LMIFIYLZQABSRG-KMYWTOMCSA-N. The full InChI is InChI=1S/C21H32F2O5.C20H30F2O5/c1-2-3-13-21(22,23)19(26)12-11-16-15(17(24)14-18(16)25)9-7-5-4-6-8-10-20(27)28;1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h5,7,15-16,18,25H,2-4,6,8-14H2,1H3,(H,27,28);4,6,14-15,17,26H,2-3,5,7-13H2,1H3,(H,24,25)/b7-5-;6-4-/t15-,16-,18-;14-,15-,17-,20?/m11/s1.
What are the key properties of (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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid?
(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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid has a molecular weight of 790.93 g/mol, XLogP of 8.40, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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-enoic acid;(Z)-8-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]oct-6-enoic acid is sourced from PubChem (CID 159392761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).