(3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol

C15H24F2O4 — CID 12796362

IUPAC(3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol
SMILESCCCCCC(O)/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C(F)(F)[C@H]1O
InChIInChI=1S/C15H24F2O4/c1-2-3-4-5-9(18)6-7-10-11-8-12(19)21-14(11)15(16,17)13(10)20/h6-7,9-14,18-20H,2-5,8H2,1H3/b7-6+/t9?,10-,11-,12?,13+,14-/m1/s1
InChIKeyIJGBNRXUYJFMMU-RSHOHQQZSA-N
MW306.35 g/mol
LogP1.83
Rot. Bonds6

About (3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol

(3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol (PubChem CID 12796362) has the molecular formula C15H24F2O4 and a molecular weight of 306.35 g/mol. Its IUPAC name is (3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol.

Molecular Properties

Compound Name(3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol
PubChem CID12796362
Molecular FormulaC15H24F2O4
Molecular Weight306.35 g/mol
Exact Mass306.16
IUPAC Name(3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol
SMILESCCCCCC(O)/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C(F)(F)[C@H]1O
InChIInChI=1S/C15H24F2O4/c1-2-3-4-5-9(18)6-7-10-11-8-12(19)21-14(11)15(16,17)13(10)20/h6-7,9-14,18-20H,2-5,8H2,1H3/b7-6+/t9?,10-,11-,12?,13+,14-/m1/s1
InChIKeyIJGBNRXUYJFMMU-RSHOHQQZSA-N
XLogP1.83
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol?
The IUPAC name of (3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol (CID 12796362) is (3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol.
What is the SMILES notation for (3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol?
The canonical SMILES for (3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol is CCCCCC(O)/C=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-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol?
The InChIKey is IJGBNRXUYJFMMU-RSHOHQQZSA-N. The full InChI is InChI=1S/C15H24F2O4/c1-2-3-4-5-9(18)6-7-10-11-8-12(19)21-14(11)15(16,17)13(10)20/h6-7,9-14,18-20H,2-5,8H2,1H3/b7-6+/t9?,10-,11-,12?,13+,14-/m1/s1.
What are the key properties of (3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol?
(3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol has a molecular weight of 306.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5S,6aR)-6,6-difluoro-4-[(E)-3-hydroxyoct-1-enyl]-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 12796362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).