(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde

C8H10F2O4 — CID 12796353

IUPAC(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
SMILESO=C[C@@H]1[C@H]2CC(O)O[C@H]2C(F)(F)[C@H]1O
InChIInChI=1S/C8H10F2O4/c9-8(10)6(13)4(2-11)3-1-5(12)14-7(3)8/h2-7,12-13H,1H2/t3-,4-,5?,6+,7-/m1/s1
InChIKeyZXFWDUHMRXGOMA-VXDYUFBISA-N
MW208.16 g/mol
LogP-0.47
Rot. Bonds1

About (3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde

(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde (PubChem CID 12796353) has the molecular formula C8H10F2O4 and a molecular weight of 208.16 g/mol. Its IUPAC name is (3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde.

Molecular Properties

Compound Name(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
PubChem CID12796353
Molecular FormulaC8H10F2O4
Molecular Weight208.16 g/mol
Exact Mass208.05
IUPAC Name(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde
SMILESO=C[C@@H]1[C@H]2CC(O)O[C@H]2C(F)(F)[C@H]1O
InChIInChI=1S/C8H10F2O4/c9-8(10)6(13)4(2-11)3-1-5(12)14-7(3)8/h2-7,12-13H,1H2/t3-,4-,5?,6+,7-/m1/s1
InChIKeyZXFWDUHMRXGOMA-VXDYUFBISA-N
XLogP-0.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The IUPAC name of (3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde (CID 12796353) is (3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde.
What is the SMILES notation for (3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The canonical SMILES for (3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde is O=C[C@@H]1[C@H]2CC(O)O[C@H]2C(F)(F)[C@H]1O.
What is the InChIKey of (3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
The InChIKey is ZXFWDUHMRXGOMA-VXDYUFBISA-N. The full InChI is InChI=1S/C8H10F2O4/c9-8(10)6(13)4(2-11)3-1-5(12)14-7(3)8/h2-7,12-13H,1H2/t3-,4-,5?,6+,7-/m1/s1.
What are the key properties of (3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde?
(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde has a molecular weight of 208.16 g/mol, XLogP of -0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-carbaldehyde is sourced from PubChem (CID 12796353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).