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

C21H31F3O5 — CID 70489371

IUPACmethyl (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
SMILESCCCCC(F)(F)[C@H](O)/C=C/[C@@H]1[C@H]2C(F)[C@@H](/C=C/CCC(=O)OC)O[C@@H]2C[C@H]1O
InChIInChI=1S/C21H31F3O5/c1-3-4-11-21(23,24)17(26)10-9-13-14(25)12-16-19(13)20(22)15(29-16)7-5-6-8-18(27)28-2/h5,7,9-10,13-17,19-20,25-26H,3-4,6,8,11-12H2,1-2H3/b7-5+,10-9+/t13-,14+,15+,16+,17+,19+,20?/m0/s1
InChIKeyIFWJDOFFEMSEFU-HCUKGWCWSA-N
MW420.47 g/mol
LogP3.34
Rot. Bonds10

About 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

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 (PubChem CID 70489371) has the molecular formula C21H31F3O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID70489371
Molecular FormulaC21H31F3O5
Molecular Weight420.47 g/mol
Exact Mass420.21
IUPAC Namemethyl (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
SMILESCCCCC(F)(F)[C@H](O)/C=C/[C@@H]1[C@H]2C(F)[C@@H](/C=C/CCC(=O)OC)O[C@@H]2C[C@H]1O
InChIInChI=1S/C21H31F3O5/c1-3-4-11-21(23,24)17(26)10-9-13-14(25)12-16-19(13)20(22)15(29-16)7-5-6-8-18(27)28-2/h5,7,9-10,13-17,19-20,25-26H,3-4,6,8,11-12H2,1-2H3/b7-5+,10-9+/t13-,14+,15+,16+,17+,19+,20?/m0/s1
InChIKeyIFWJDOFFEMSEFU-HCUKGWCWSA-N
XLogP3.34
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
methyl (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70489063
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 (5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70436131
methyl 7-[(1R,2R,3R,5R)-5-chloro-3-hydroxy-2-[(3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-4-enoate
CID 54275265
methyl (5S)-5-[(2S,3aR,4S,5R,6aS)-4-[(3R)-4,4-difluoro-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]-5-iodopentanoate
CID 57192941
2-[(1S,2S,3S,5R)-2-[(3S)-4,4-difluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]acetaldehyde
CID 88825255
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
(5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4-methyl-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70488412
(5Z)-5-[(3R,3aR,4R,5R,6aS)-3-fluoro-5-hydroxy-4-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
CID 70434968
sodium (5Z)-5-[(3aR,4R,5R,6aR)-3-fluoro-4-[(E,3R)-4-fluoro-3-hydroxy-4-methyloct-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoate
CID 70488574
methyl 5-[(3aR,4R,5R,6aS)-3-fluoro-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]pentanoate
CID 70489642

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(F)(F)[C@H](O)/C=C/[C@@H]1[C@H]2C(F)[C@@H](/C=C/CCC(=O)OC)O[C@@H]2C[C@H]1O.
What is the InChIKey of 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?
The InChIKey is IFWJDOFFEMSEFU-HCUKGWCWSA-N. The full InChI is InChI=1S/C21H31F3O5/c1-3-4-11-21(23,24)17(26)10-9-13-14(25)12-16-19(13)20(22)15(29-16)7-5-6-8-18(27)28-2/h5,7,9-10,13-17,19-20,25-26H,3-4,6,8,11-12H2,1-2H3/b7-5+,10-9+/t13-,14+,15+,16+,17+,19+,20?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 420.47 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70489371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).