(3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C18H21F3O5P2 — CID 90858086

IUPAC(3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2C(CC(OP)[C@@H]2C=CC(COc2cccc(C(F)(F)F)c2)OP)O1
InChIInChI=1S/C18H21F3O5P2/c19-18(20,21)10-2-1-3-11(6-10)23-9-12(25-27)4-5-13-14-7-17(22)24-15(14)8-16(13)26-28/h1-6,12-16H,7-9,27-28H2/t12?,13-,14-,15?,16?/m1/s1
InChIKeyIKCOVADRTXPFOH-BNCAHLNWSA-N
MW436.30 g/mol
LogP3.94
Rot. Bonds7

About (3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 90858086) has the molecular formula C18H21F3O5P2 and a molecular weight of 436.30 g/mol. Its IUPAC name is (3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID90858086
Molecular FormulaC18H21F3O5P2
Molecular Weight436.30 g/mol
Exact Mass436.08
IUPAC Name(3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2C(CC(OP)[C@@H]2C=CC(COc2cccc(C(F)(F)F)c2)OP)O1
InChIInChI=1S/C18H21F3O5P2/c19-18(20,21)10-2-1-3-11(6-10)23-9-12(25-27)4-5-13-14-7-17(22)24-15(14)8-16(13)26-28/h1-6,12-16H,7-9,27-28H2/t12?,13-,14-,15?,16?/m1/s1
InChIKeyIKCOVADRTXPFOH-BNCAHLNWSA-N
XLogP3.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91289660
[(3aS,4S,5S,6aR)-4-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 156597023
[(3aR,4R,5R,6aS)-4-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57367197
(E)-4-[(3aR,5R,6aS)-2-oxo-5-(4-phenylbenzoyl)oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-N-methyl-2-[[3-(trifluoromethyl)phenoxy]methyl]but-3-enenitrilium
CID 163612982
(3aR,4S,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 58604104
[2-oxo-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 23448299
4-[3-fluoro-4-[3-(trifluoromethyl)phenoxy]butyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 23448301
(3aR,4R)-5-hydroxy-4-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59938257
(3aR,4R,6aS)-5-ethenyl-4-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 143233840
5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one
CID 59905094
(1R,4R,5S,7R)-5-[tert-butyl(dimethyl)silyl]oxy-7-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]bicyclo[2.2.1]heptan-2-one
CID 11410665
(3aR,4R)-4-[2-[2-[(3-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-5-phosphanyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 91214292

Frequently Asked Questions

What is the IUPAC name of (3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 90858086) is (3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@H]2C(CC(OP)[C@@H]2C=CC(COc2cccc(C(F)(F)F)c2)OP)O1.
What is the InChIKey of (3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is IKCOVADRTXPFOH-BNCAHLNWSA-N. The full InChI is InChI=1S/C18H21F3O5P2/c19-18(20,21)10-2-1-3-11(6-10)23-9-12(25-27)4-5-13-14-7-17(22)24-15(14)8-16(13)26-28/h1-6,12-16H,7-9,27-28H2/t12?,13-,14-,15?,16?/m1/s1.
What are the key properties of (3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 436.30 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R)-5-phosphanyloxy-4-[3-phosphanyloxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 90858086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).