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

C20H34F2O5 — CID 15222226

IUPAC(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-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]1OC1CCCCO1
InChIInChI=1S/C20H34F2O5/c1-2-3-9-20(21,22)17(23)8-7-13-14-11-18(24)26-16(14)12-15(13)27-19-6-4-5-10-25-19/h13-19,23-24H,2-12H2,1H3/t13-,14-,15-,16+,17?,18?,19?/m1/s1
InChIKeyDWEOSWUWDHONKK-LKTMSYTBSA-N
MW392.48 g/mol
LogP3.61
Rot. Bonds9

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

(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 15222226) has the molecular formula C20H34F2O5 and a molecular weight of 392.48 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-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-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID15222226
Molecular FormulaC20H34F2O5
Molecular Weight392.48 g/mol
Exact Mass392.24
IUPAC Name(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-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]1OC1CCCCO1
InChIInChI=1S/C20H34F2O5/c1-2-3-9-20(21,22)17(23)8-7-13-14-11-18(24)26-16(14)12-15(13)27-19-6-4-5-10-25-19/h13-19,23-24H,2-12H2,1H3/t13-,14-,15-,16+,17?,18?,19?/m1/s1
InChIKeyDWEOSWUWDHONKK-LKTMSYTBSA-N
XLogP3.61
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-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,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-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-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 15222226) is (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-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-(oxan-2-yloxy)-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-(oxan-2-yloxy)-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]1OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is DWEOSWUWDHONKK-LKTMSYTBSA-N. The full InChI is InChI=1S/C20H34F2O5/c1-2-3-9-20(21,22)17(23)8-7-13-14-11-18(24)26-16(14)12-15(13)27-19-6-4-5-10-25-19/h13-19,23-24H,2-12H2,1H3/t13-,14-,15-,16+,17?,18?,19?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 392.48 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 15222226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).