5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid

C20H32F2O5 — CID 70432441

IUPAC5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid
SMILESCCCCC(F)C(O)CC[C@H]1C(O)CC2OC(C=CCCC(=O)O)C(F)[C@@H]21
InChIInChI=1S/C20H32F2O5/c1-2-3-6-13(21)14(23)10-9-12-15(24)11-17-19(12)20(22)16(27-17)7-4-5-8-18(25)26/h4,7,12-17,19-20,23-24H,2-3,5-6,8-11H2,1H3,(H,25,26)/t12-,13?,14?,15?,16?,17?,19+,20?/m0/s1
InChIKeyXNTJJDPIGZMULI-XIKCCTIFSA-N
MW390.47 g/mol
LogP3.18
Rot. Bonds11

About 5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid

5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid (PubChem CID 70432441) has the molecular formula C20H32F2O5 and a molecular weight of 390.47 g/mol. Its IUPAC name is 5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid.

Molecular Properties

Compound Name5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid
PubChem CID70432441
Molecular FormulaC20H32F2O5
Molecular Weight390.47 g/mol
Exact Mass390.22
IUPAC Name5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid
SMILESCCCCC(F)C(O)CC[C@H]1C(O)CC2OC(C=CCCC(=O)O)C(F)[C@@H]21
InChIInChI=1S/C20H32F2O5/c1-2-3-6-13(21)14(23)10-9-12-15(24)11-17-19(12)20(22)16(27-17)7-4-5-8-18(25)26/h4,7,12-17,19-20,23-24H,2-3,5-6,8-11H2,1H3,(H,25,26)/t12-,13?,14?,15?,16?,17?,19+,20?/m0/s1
InChIKeyXNTJJDPIGZMULI-XIKCCTIFSA-N
XLogP3.18
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70402688
methyl (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-4-[(3R,4S)-4-fluoro-3-hydroxyoctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70402212
(E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid
CID 70488888
sodium;(E)-5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid;hydride
CID 173420258
methyl (E)-5-[(2R,3aR,4R,5R,6aR)-4-[(E,3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-3-fluoro-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoate
CID 70489371
5-[3-fluoro-3-[(1S,2R)-2-(4-fluoro-3-hydroxyoctyl)-3-hydroxycyclopentyl]oxiran-2-ylidene]pentanoic acid
CID 54176819
(3S)-3-(4-fluoro-3-hydroxyoctyl)-2-[(Z)-hept-2-enyl]-4-methylcyclopentan-1-ol
CID 59963488
sodium;(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(3S)-3-hydroxyoctyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid;hydride
CID 173405959
(E)-7-[(1R,2R)-2-(4-fluoro-3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-4-enoic acid
CID 70570860
(Z)-7-[2-hydroxy-5-[(E)-3-hydroxydec-1-enyl]cyclopentyl]hept-4-enoic acid
CID 154004373
3-[(2S,3S,4S,6S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid
CID 171123714
(2S,3aR,4S,5R)-2-(4-carboxybutyl)-4-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-carboxylic acid
CID 57015712

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid?
The IUPAC name of 5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid (CID 70432441) is 5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid.
What is the SMILES notation for 5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid?
The canonical SMILES for 5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid is CCCCC(F)C(O)CC[C@H]1C(O)CC2OC(C=CCCC(=O)O)C(F)[C@@H]21.
What is the InChIKey of 5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid?
The InChIKey is XNTJJDPIGZMULI-XIKCCTIFSA-N. The full InChI is InChI=1S/C20H32F2O5/c1-2-3-6-13(21)14(23)10-9-12-15(24)11-17-19(12)20(22)16(27-17)7-4-5-8-18(25)26/h4,7,12-17,19-20,23-24H,2-3,5-6,8-11H2,1H3,(H,25,26)/t12-,13?,14?,15?,16?,17?,19+,20?/m0/s1.
What are the key properties of 5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid?
5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid has a molecular weight of 390.47 g/mol, XLogP of 3.18, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4R)-3-fluoro-4-(4-fluoro-3-hydroxyoctyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pent-4-enoic acid is sourced from PubChem (CID 70432441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).