7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid

C20H32F2O5 — CID 138106976

IUPAC7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
SMILESCCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@H](CCCCCCC(=O)O)C(=O)C[C@H]2O1
InChIInChI=1S/C20H32F2O5/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/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17+,20+/m0/s1
InChIKeyWGFOBBZOWHGYQH-JTWUUNPKSA-N
MW390.47 g/mol
LogP4.31
Rot. Bonds11

About 7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid

7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid (PubChem CID 138106976) has the molecular formula C20H32F2O5 and a molecular weight of 390.47 g/mol. Its IUPAC name is 7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
PubChem CID138106976
Molecular FormulaC20H32F2O5
Molecular Weight390.47 g/mol
Exact Mass390.22
IUPAC Name7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
SMILESCCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@H](CCCCCCC(=O)O)C(=O)C[C@H]2O1
InChIInChI=1S/C20H32F2O5/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/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17+,20+/m0/s1
InChIKeyWGFOBBZOWHGYQH-JTWUUNPKSA-N
XLogP4.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid with MolForge

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Related Compounds

7-[(2R,4aR,5R,7aS)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 73265291
7-[(2R,4aR,5R,7aR)-2-[(3S)-1,1-difluoro-3-methylpentyl]-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;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;methane
CID 159590933
7-[(4aR,5R,7aR)-2-hydroxy-2-(3-methylheptan-3-yl)-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4-ethyl-4-methyl-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 159927901
7-[(2S,4aR,5R,7aR)-2-hydroxy-2-methyl-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
CID 121404401
(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
7-[(1R,3aR,5R)-5-(1,1-difluoropentyl)-5-hydroxy-2-oxo-3,3a,4,6,7,7a-hexahydro-1H-inden-1-yl]heptanoic acid;7-[(1R,2R,3R)-2-(4,4-difluoro-3-oxooctyl)-3-hydroxy-5-oxocyclopentyl]heptanoic acid
CID 161448753
benzyl 7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2,6-dihydroxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[b]pyran-5-yl]heptanoate
CID 154951506
CID 58749586
CID 58749586
7-[(1R,2R)-2-(4,4-difluoro-3-oxodecyl)-5-oxocyclopentyl]heptanoic acid
CID 11996442
7-[(2R)-2-(4,4-difluoro-3-oxononyl)-5-oxocyclopentyl]heptanoic acid
CID 154008029
7-[(1R)-2-oxo-5-(3-oxooctyl)cyclopentyl]heptanoic acid
CID 25207345
7-[(1R,2R)-2-[(E)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 90673938

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid?
The IUPAC name of 7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid (CID 138106976) is 7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid?
The canonical SMILES for 7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid is CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@H](CCCCCCC(=O)O)C(=O)C[C@H]2O1.
What is the InChIKey of 7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid?
The InChIKey is WGFOBBZOWHGYQH-JTWUUNPKSA-N. The full InChI is InChI=1S/C20H32F2O5/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/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17+,20+/m0/s1.
What are the key properties of 7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid?
7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid has a molecular weight of 390.47 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4aS,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid is sourced from PubChem (CID 138106976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).