(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C28H39F3O7 — CID 12042331

IUPAC(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESOC1C[C@@H]2[C@@H](CC[C@H](COc3cccc(C(F)(F)F)c3)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@@H]2O1
InChIInChI=1S/C28H39F3O7/c29-28(30,31)18-6-5-7-19(14-18)35-17-20(36-26-8-1-3-12-33-26)10-11-21-22-15-25(32)37-24(22)16-23(21)38-27-9-2-4-13-34-27/h5-7,14,20-27,32H,1-4,8-13,15-17H2/t20-,21-,22-,23-,24+,25?,26?,27?/m1/s1
InChIKeyFPXGERKSYOLNQK-RSKKGCHLSA-N
MW544.61 g/mol
LogP5.43
Rot. Bonds10

About (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 12042331) has the molecular formula C28H39F3O7 and a molecular weight of 544.61 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID12042331
Molecular FormulaC28H39F3O7
Molecular Weight544.61 g/mol
Exact Mass544.26
IUPAC Name(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESOC1C[C@@H]2[C@@H](CC[C@H](COc3cccc(C(F)(F)F)c3)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@@H]2O1
InChIInChI=1S/C28H39F3O7/c29-28(30,31)18-6-5-7-19(14-18)35-17-20(36-26-8-1-3-12-33-26)10-11-21-22-15-25(32)37-24(22)16-23(21)38-27-9-2-4-13-34-27/h5-7,14,20-27,32H,1-4,8-13,15-17H2/t20-,21-,22-,23-,24+,25?,26?,27?/m1/s1
InChIKeyFPXGERKSYOLNQK-RSKKGCHLSA-N
XLogP5.43
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 12042331) is (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is OC1C[C@@H]2[C@@H](CC[C@H](COc3cccc(C(F)(F)F)c3)OC3CCCCO3)[C@H](OC3CCCCO3)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is FPXGERKSYOLNQK-RSKKGCHLSA-N. The full InChI is InChI=1S/C28H39F3O7/c29-28(30,31)18-6-5-7-19(14-18)35-17-20(36-26-8-1-3-12-33-26)10-11-21-22-15-25(32)37-24(22)16-23(21)38-27-9-2-4-13-34-27/h5-7,14,20-27,32H,1-4,8-13,15-17H2/t20-,21-,22-,23-,24+,25?,26?,27?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 544.61 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(3R)-3-(oxan-2-yloxy)-4-[3-(trifluoromethyl)phenoxy]butyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 12042331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).