(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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

C40H60F4O10 — CID 157431399

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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](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)O)O1
InChIInChI=1S/2C20H30F2O5/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;1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-15,17,26H,2-3,5,7-13H2,1H3,(H,24,25);4,6,14-15,17,24H,2-3,5,7-13H2,1H3,(H,26,27)/b2*6-4-/t14-,15-,17-,20?;14-,15-,17-/m11/s1
InChIKeyBQOSAWBZMCMLNI-BYATZQFYSA-N
MW776.90 g/mol
LogP8.01
Rot. Bonds23

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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 157431399) has the molecular formula C40H60F4O10 and a molecular weight of 776.90 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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID157431399
Molecular FormulaC40H60F4O10
Molecular Weight776.90 g/mol
Exact Mass776.41
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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(F)(F)C(=O)CC[C@H]1[C@H](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)O)O1
InChIInChI=1S/2C20H30F2O5/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;1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-15,17,26H,2-3,5,7-13H2,1H3,(H,24,25);4,6,14-15,17,24H,2-3,5,7-13H2,1H3,(H,26,27)/b2*6-4-/t14-,15-,17-,20?;14-,15-,17-/m11/s1
InChIKeyBQOSAWBZMCMLNI-BYATZQFYSA-N
XLogP8.01
TPSA175.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.90
LogP ≤ 58.01
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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (CID 157431399) 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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is CCCCC(F)(F)C(=O)CC[C@H]1[C@H](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)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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is BQOSAWBZMCMLNI-BYATZQFYSA-N. The full InChI is InChI=1S/2C20H30F2O5/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;1-2-3-12-20(21,22)18(25)11-10-15-14(16(23)13-17(15)24)8-6-4-5-7-9-19(26)27/h4,6,14-15,17,26H,2-3,5,7-13H2,1H3,(H,24,25);4,6,14-15,17,24H,2-3,5,7-13H2,1H3,(H,26,27)/b2*6-4-/t14-,15-,17-,20?;14-,15-,17-/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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 776.90 g/mol, XLogP of 8.01, 23 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)-7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 157431399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).