(2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C21H36F2O5 — CID 67577011

IUPAC(2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC(C)CCC(F)(F)C(O)CCC1C2C[C@H](O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C21H36F2O5/c1-13(2)8-9-21(22,23)18(24)7-6-14-15-11-19(25)27-17(15)12-16(14)28-20-5-3-4-10-26-20/h13-20,24-25H,3-12H2,1-2H3/t14?,15?,16-,17+,18?,19-,20?/m1/s1
InChIKeyBNZVWFOKHQXDRZ-KAKWBTKZSA-N
MW406.51 g/mol
LogP3.85
Rot. Bonds9

About (2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 67577011) has the molecular formula C21H36F2O5 and a molecular weight of 406.51 g/mol. Its IUPAC name is (2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID67577011
Molecular FormulaC21H36F2O5
Molecular Weight406.51 g/mol
Exact Mass406.25
IUPAC Name(2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC(C)CCC(F)(F)C(O)CCC1C2C[C@H](O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C21H36F2O5/c1-13(2)8-9-21(22,23)18(24)7-6-14-15-11-19(25)27-17(15)12-16(14)28-20-5-3-4-10-26-20/h13-20,24-25H,3-12H2,1-2H3/t14?,15?,16-,17+,18?,19-,20?/m1/s1
InChIKeyBNZVWFOKHQXDRZ-KAKWBTKZSA-N
XLogP3.85
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-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 (2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 67577011) is (2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CC(C)CCC(F)(F)C(O)CCC1C2C[C@H](O)O[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is BNZVWFOKHQXDRZ-KAKWBTKZSA-N. The full InChI is InChI=1S/C21H36F2O5/c1-13(2)8-9-21(22,23)18(24)7-6-14-15-11-19(25)27-17(15)12-16(14)28-20-5-3-4-10-26-20/h13-20,24-25H,3-12H2,1-2H3/t14?,15?,16-,17+,18?,19-,20?/m1/s1.
What are the key properties of (2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 406.51 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 67577011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).