[1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate

C22H34F2O6 — CID 71248687

IUPAC[1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate
SMILESCCCCC(F)(F)C(CC[C@H]1[C@H](OC2CCCCO2)CC2OC(=O)C[C@@H]21)OC(C)=O
InChIInChI=1S/C22H34F2O6/c1-3-4-10-22(23,24)19(28-14(2)25)9-8-15-16-12-20(26)29-18(16)13-17(15)30-21-7-5-6-11-27-21/h15-19,21H,3-13H2,1-2H3/t15-,16-,17-,18?,19?,21?/m1/s1
InChIKeyMADBINKCKHQMLB-QZHOPHHCSA-N
MW432.50 g/mol
LogP4.39
Rot. Bonds10

About [1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate

[1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate (PubChem CID 71248687) has the molecular formula C22H34F2O6 and a molecular weight of 432.50 g/mol. Its IUPAC name is [1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate.

Molecular Properties

Compound Name[1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate
PubChem CID71248687
Molecular FormulaC22H34F2O6
Molecular Weight432.50 g/mol
Exact Mass432.23
IUPAC Name[1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate
SMILESCCCCC(F)(F)C(CC[C@H]1[C@H](OC2CCCCO2)CC2OC(=O)C[C@@H]21)OC(C)=O
InChIInChI=1S/C22H34F2O6/c1-3-4-10-22(23,24)19(28-14(2)25)9-8-15-16-12-20(26)29-18(16)13-17(15)30-21-7-5-6-11-27-21/h15-19,21H,3-13H2,1-2H3/t15-,16-,17-,18?,19?,21?/m1/s1
InChIKeyMADBINKCKHQMLB-QZHOPHHCSA-N
XLogP4.39
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate?
The IUPAC name of [1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate (CID 71248687) is [1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate.
What is the SMILES notation for [1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate?
The canonical SMILES for [1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate is CCCCC(F)(F)C(CC[C@H]1[C@H](OC2CCCCO2)CC2OC(=O)C[C@@H]21)OC(C)=O.
What is the InChIKey of [1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate?
The InChIKey is MADBINKCKHQMLB-QZHOPHHCSA-N. The full InChI is InChI=1S/C22H34F2O6/c1-3-4-10-22(23,24)19(28-14(2)25)9-8-15-16-12-20(26)29-18(16)13-17(15)30-21-7-5-6-11-27-21/h15-19,21H,3-13H2,1-2H3/t15-,16-,17-,18?,19?,21?/m1/s1.
What are the key properties of [1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate?
[1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate has a molecular weight of 432.50 g/mol, XLogP of 4.39, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aR,4R,5R)-5-(oxan-2-yloxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-yl] acetate is sourced from PubChem (CID 71248687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).