(3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C26H37FO8 — CID 18632109

IUPAC(3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESOC1C[C@H]2[C@H](OCC(COc3ccc(F)cc3)OC3CCCCO3)[C@@H](OC3CCCCO3)C[C@H]2O1
InChIInChI=1S/C26H37FO8/c27-17-7-9-18(10-8-17)31-15-19(33-24-5-1-3-11-29-24)16-32-26-20-13-23(28)34-21(20)14-22(26)35-25-6-2-4-12-30-25/h7-10,19-26,28H,1-6,11-16H2/t19?,20-,21-,22+,23?,24?,25?,26+/m1/s1
InChIKeyKKBWDWNCSFGJMR-MFMAWRTGSA-N
MW496.57 g/mol
LogP3.54
Rot. Bonds10

About (3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 18632109) has the molecular formula C26H37FO8 and a molecular weight of 496.57 g/mol. Its IUPAC name is (3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID18632109
Molecular FormulaC26H37FO8
Molecular Weight496.57 g/mol
Exact Mass496.25
IUPAC Name(3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESOC1C[C@H]2[C@H](OCC(COc3ccc(F)cc3)OC3CCCCO3)[C@@H](OC3CCCCO3)C[C@H]2O1
InChIInChI=1S/C26H37FO8/c27-17-7-9-18(10-8-17)31-15-19(33-24-5-1-3-11-29-24)16-32-26-20-13-23(28)34-21(20)14-22(26)35-25-6-2-4-12-30-25/h7-10,19-26,28H,1-6,11-16H2/t19?,20-,21-,22+,23?,24?,25?,26+/m1/s1
InChIKeyKKBWDWNCSFGJMR-MFMAWRTGSA-N
XLogP3.54
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-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,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 18632109) is (3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is OC1C[C@H]2[C@H](OCC(COc3ccc(F)cc3)OC3CCCCO3)[C@@H](OC3CCCCO3)C[C@H]2O1.
What is the InChIKey of (3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is KKBWDWNCSFGJMR-MFMAWRTGSA-N. The full InChI is InChI=1S/C26H37FO8/c27-17-7-9-18(10-8-17)31-15-19(33-24-5-1-3-11-29-24)16-32-26-20-13-23(28)34-21(20)14-22(26)35-25-6-2-4-12-30-25/h7-10,19-26,28H,1-6,11-16H2/t19?,20-,21-,22+,23?,24?,25?,26+/m1/s1.
What are the key properties of (3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 496.57 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aR)-4-[3-(4-fluorophenoxy)-2-(oxan-2-yloxy)propoxy]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 18632109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).