(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C22H32F2O4 — CID 46862672

IUPAC(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(F)(F)C(O)CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OCc1ccccc1
InChIInChI=1S/C22H32F2O4/c1-2-3-11-22(23,24)20(25)10-9-16-17-12-21(26)28-19(17)13-18(16)27-14-15-7-5-4-6-8-15/h4-8,16-21,25-26H,2-3,9-14H2,1H3/t16-,17-,18-,19+,20?,21?/m1/s1
InChIKeyWWUBOPINUOTAEH-PAVKGVHNSA-N
MW398.49 g/mol
LogP4.28
Rot. Bonds10

About (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 46862672) has the molecular formula C22H32F2O4 and a molecular weight of 398.49 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID46862672
Molecular FormulaC22H32F2O4
Molecular Weight398.49 g/mol
Exact Mass398.23
IUPAC Name(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCC(F)(F)C(O)CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OCc1ccccc1
InChIInChI=1S/C22H32F2O4/c1-2-3-11-22(23,24)20(25)10-9-16-17-12-21(26)28-19(17)13-18(16)27-14-15-7-5-4-6-8-15/h4-8,16-21,25-26H,2-3,9-14H2,1H3/t16-,17-,18-,19+,20?,21?/m1/s1
InChIKeyWWUBOPINUOTAEH-PAVKGVHNSA-N
XLogP4.28
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-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)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 46862672) is (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCC(F)(F)C(O)CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OCc1ccccc1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is WWUBOPINUOTAEH-PAVKGVHNSA-N. The full InChI is InChI=1S/C22H32F2O4/c1-2-3-11-22(23,24)20(25)10-9-16-17-12-21(26)28-19(17)13-18(16)27-14-15-7-5-4-6-8-15/h4-8,16-21,25-26H,2-3,9-14H2,1H3/t16-,17-,18-,19+,20?,21?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 398.49 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 46862672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).