(3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

C28H35F3O7 — CID 70402876

IUPAC(3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](/C(=C\CCOc3cccc(C(F)(F)F)c3)OC3CCCCO3)CC[C@@]2(OC2CCCCO2)O1
InChIInChI=1S/C28H35F3O7/c29-28(30,31)19-7-5-8-20(17-19)33-16-6-9-23(36-25-10-1-3-14-34-25)21-12-13-27(22(21)18-24(32)37-27)38-26-11-2-4-15-35-26/h5,7-9,17,21-22,25-26H,1-4,6,10-16,18H2/b23-9+/t21-,22+,25?,26?,27+/m1/s1
InChIKeyFUECTZQXDNAPJJ-JTEMUKPTSA-N
MW540.58 g/mol
LogP6.11
Rot. Bonds9

About (3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 70402876) has the molecular formula C28H35F3O7 and a molecular weight of 540.58 g/mol. Its IUPAC name is (3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID70402876
Molecular FormulaC28H35F3O7
Molecular Weight540.58 g/mol
Exact Mass540.23
IUPAC Name(3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](/C(=C\CCOc3cccc(C(F)(F)F)c3)OC3CCCCO3)CC[C@@]2(OC2CCCCO2)O1
InChIInChI=1S/C28H35F3O7/c29-28(30,31)19-7-5-8-20(17-19)33-16-6-9-23(36-25-10-1-3-14-34-25)21-12-13-27(22(21)18-24(32)37-27)38-26-11-2-4-15-35-26/h5,7-9,17,21-22,25-26H,1-4,6,10-16,18H2/b23-9+/t21-,22+,25?,26?,27+/m1/s1
InChIKeyFUECTZQXDNAPJJ-JTEMUKPTSA-N
XLogP6.11
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.58
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 70402876) is (3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is O=C1C[C@H]2[C@H](/C(=C\CCOc3cccc(C(F)(F)F)c3)OC3CCCCO3)CC[C@@]2(OC2CCCCO2)O1.
What is the InChIKey of (3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is FUECTZQXDNAPJJ-JTEMUKPTSA-N. The full InChI is InChI=1S/C28H35F3O7/c29-28(30,31)19-7-5-8-20(17-19)33-16-6-9-23(36-25-10-1-3-14-34-25)21-12-13-27(22(21)18-24(32)37-27)38-26-11-2-4-15-35-26/h5,7-9,17,21-22,25-26H,1-4,6,10-16,18H2/b23-9+/t21-,22+,25?,26?,27+/m1/s1.
What are the key properties of (3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 540.58 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6aR)-6a-(oxan-2-yloxy)-4-[(E)-1-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 70402876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).