(4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

C18H22F2O4 — CID 134183878

IUPAC(4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESOCC1CC2[C@H](C[C@@H](O)[C@@H]2/C=C/C(F)(F)COc2ccccc2)O1
InChIInChI=1S/C18H22F2O4/c19-18(20,11-23-12-4-2-1-3-5-12)7-6-14-15-8-13(10-21)24-17(15)9-16(14)22/h1-7,13-17,21-22H,8-11H2/b7-6+/t13?,14-,15?,16-,17+/m1/s1
InChIKeyPAGQQZKYEJAGEG-IQHMQPKUSA-N
MW340.37 g/mol
LogP2.40
Rot. Bonds6

About (4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol

(4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (PubChem CID 134183878) has the molecular formula C18H22F2O4 and a molecular weight of 340.37 g/mol. Its IUPAC name is (4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.

Molecular Properties

Compound Name(4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
PubChem CID134183878
Molecular FormulaC18H22F2O4
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name(4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
SMILESOCC1CC2[C@H](C[C@@H](O)[C@@H]2/C=C/C(F)(F)COc2ccccc2)O1
InChIInChI=1S/C18H22F2O4/c19-18(20,11-23-12-4-2-1-3-5-12)7-6-14-15-8-13(10-21)24-17(15)9-16(14)22/h1-7,13-17,21-22H,8-11H2/b7-6+/t13?,14-,15?,16-,17+/m1/s1
InChIKeyPAGQQZKYEJAGEG-IQHMQPKUSA-N
XLogP2.40
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-hydroxy-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 160582819
propan-2-yl (E)-7-[(1S,2S,3S,5R)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 124935051
(4S,5S)-5-hydroxy-4-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 177418711
2-[(E)-3-fluoro-3-methyl-4-phenoxybut-1-enyl]cyclopentan-1-ol
CID 143381541
(3aR,4R,5R,6aS)-4-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
CID 167222943
(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 70618960
(2R,4R,5R,6aS)-4-[(3R)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 67179149
(2S,3aR,4R,5R)-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 59099650
(Z)-8-[(1R,2R,3R,5S)-2-(3,3-difluoro-5-phenoxypent-1-enyl)-3,5-dihydroxycyclopentyl]oct-6-en-2-one
CID 162282565
[(3R,3aR,6R,6aR)-6-(5,6-dinitrooxyhexanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 122657735
4-[(3S,5aR,6R,7R,8aS)-6-(3,3-difluoro-5-phenylpent-1-enyl)-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoic acid
CID 123650695
1-(2-prop-2-ynylpent-4-ynoxycarbonyloxy)ethyl (Z)-7-[(1R,2R,3R,5S)-2-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 129289259

Frequently Asked Questions

What is the IUPAC name of (4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The IUPAC name of (4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol (CID 134183878) is (4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol.
What is the SMILES notation for (4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The canonical SMILES for (4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is OCC1CC2[C@H](C[C@@H](O)[C@@H]2/C=C/C(F)(F)COc2ccccc2)O1.
What is the InChIKey of (4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
The InChIKey is PAGQQZKYEJAGEG-IQHMQPKUSA-N. The full InChI is InChI=1S/C18H22F2O4/c19-18(20,11-23-12-4-2-1-3-5-12)7-6-14-15-8-13(10-21)24-17(15)9-16(14)22/h1-7,13-17,21-22H,8-11H2/b7-6+/t13?,14-,15?,16-,17+/m1/s1.
What are the key properties of (4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol?
(4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol has a molecular weight of 340.37 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6aS)-4-[(E)-3,3-difluoro-4-phenoxybut-1-enyl]-2-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol is sourced from PubChem (CID 134183878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).