(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

C18H20BF3O5P2 — CID 58604104

IUPAC(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
SMILESO=C(/C=C/[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OB(P)P)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20BF3O5P2/c20-18(21,22)10-2-1-3-12(6-10)25-9-11(23)4-5-13-14-7-17(24)26-15(14)8-16(13)27-19(28)29/h1-6,13-16H,7-9,28-29H2/b5-4+/t13-,14+,15-,16+/m0/s1
InChIKeyGVVCQHZNLIEOPE-RMQMOJESSA-N
MW446.11 g/mol
LogP3.28
Rot. Bonds7

About (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

(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 (PubChem CID 58604104) has the molecular formula C18H20BF3O5P2 and a molecular weight of 446.11 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58604104
Molecular FormulaC18H20BF3O5P2
Molecular Weight446.11 g/mol
Exact Mass446.08
IUPAC Name(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
SMILESO=C(/C=C/[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OB(P)P)COc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H20BF3O5P2/c20-18(21,22)10-2-1-3-12(6-10)25-9-11(23)4-5-13-14-7-17(24)26-15(14)8-16(13)27-19(28)29/h1-6,13-16H,7-9,28-29H2/b5-4+/t13-,14+,15-,16+/m0/s1
InChIKeyGVVCQHZNLIEOPE-RMQMOJESSA-N
XLogP3.28
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.11
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

[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
(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
[(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)-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
(3aR,4R,5R,6aS)-4-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14333400
(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-oxo-4-phenoxybut-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59878870
(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
[(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
2-[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxo-4-phenoxybut-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]benzoic acid
CID 154401782
(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,4R,5R,6aS)-5-bis(phosphanyl)boranyloxy-4-(3-hydroxy-5-phenylpent-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 91401543

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OB(P)P)COc1cccc(C(F)(F)F)c1.
What is the InChIKey of (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?
The InChIKey is GVVCQHZNLIEOPE-RMQMOJESSA-N. The full InChI is InChI=1S/C18H20BF3O5P2/c20-18(21,22)10-2-1-3-12(6-10)25-9-11(23)4-5-13-14-7-17(24)26-15(14)8-16(13)27-19(28)29/h1-6,13-16H,7-9,28-29H2/b5-4+/t13-,14+,15-,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 446.11 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58604104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).