(E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one

C15H22F2O4 — CID 12796359

IUPAC(E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C(F)(F)[C@H]1O
InChIInChI=1S/C15H22F2O4/c1-2-3-4-5-9(18)6-7-10-11-8-12(19)21-14(11)15(16,17)13(10)20/h6-7,10-14,19-20H,2-5,8H2,1H3/b7-6+/t10-,11-,12?,13+,14-/m1/s1
InChIKeyJREYEHSVIQNYHA-AQDAIJRVSA-N
MW304.33 g/mol
LogP2.04
Rot. Bonds6

About (E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one

(E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one (PubChem CID 12796359) has the molecular formula C15H22F2O4 and a molecular weight of 304.33 g/mol. Its IUPAC name is (E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one
PubChem CID12796359
Molecular FormulaC15H22F2O4
Molecular Weight304.33 g/mol
Exact Mass304.15
IUPAC Name(E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C(F)(F)[C@H]1O
InChIInChI=1S/C15H22F2O4/c1-2-3-4-5-9(18)6-7-10-11-8-12(19)21-14(11)15(16,17)13(10)20/h6-7,10-14,19-20H,2-5,8H2,1H3/b7-6+/t10-,11-,12?,13+,14-/m1/s1
InChIKeyJREYEHSVIQNYHA-AQDAIJRVSA-N
XLogP2.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one?
The IUPAC name of (E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one (CID 12796359) is (E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one.
What is the SMILES notation for (E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one?
The canonical SMILES for (E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one 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 (E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one?
The InChIKey is JREYEHSVIQNYHA-AQDAIJRVSA-N. The full InChI is InChI=1S/C15H22F2O4/c1-2-3-4-5-9(18)6-7-10-11-8-12(19)21-14(11)15(16,17)13(10)20/h6-7,10-14,19-20H,2-5,8H2,1H3/b7-6+/t10-,11-,12?,13+,14-/m1/s1.
What are the key properties of (E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one?
(E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one has a molecular weight of 304.33 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aR,4R,5S,6aR)-6,6-difluoro-2,5-dihydroxy-2,3,3a,4,5,6a-hexahydrocyclopenta[b]furan-4-yl]oct-1-en-3-one is sourced from PubChem (CID 12796359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).