(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C19H23FO6 — CID 70618960

IUPAC(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESOC1C[C@@H]2[C@@H](/C=C/C3(COc4ccc(F)cc4)OCCO3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C19H23FO6/c20-12-1-3-13(4-2-12)23-11-19(24-7-8-25-19)6-5-14-15-9-18(22)26-17(15)10-16(14)21/h1-6,14-18,21-22H,7-11H2/b6-5+/t14-,15-,16-,17+,18?/m1/s1
InChIKeyGLYIPQIASYYGMK-QLTJJAEISA-N
MW366.39 g/mol
LogP1.61
Rot. Bonds5

About (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 70618960) has the molecular formula C19H23FO6 and a molecular weight of 366.39 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
PubChem CID70618960
Molecular FormulaC19H23FO6
Molecular Weight366.39 g/mol
Exact Mass366.15
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESOC1C[C@@H]2[C@@H](/C=C/C3(COc4ccc(F)cc4)OCCO3)[C@H](O)C[C@@H]2O1
InChIInChI=1S/C19H23FO6/c20-12-1-3-13(4-2-12)23-11-19(24-7-8-25-19)6-5-14-15-9-18(22)26-17(15)10-16(14)21/h1-6,14-18,21-22H,7-11H2/b6-5+/t14-,15-,16-,17+,18?/m1/s1
InChIKeyGLYIPQIASYYGMK-QLTJJAEISA-N
XLogP1.61
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 70618960) is (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is OC1C[C@@H]2[C@@H](/C=C/C3(COc4ccc(F)cc4)OCCO3)[C@H](O)C[C@@H]2O1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The InChIKey is GLYIPQIASYYGMK-QLTJJAEISA-N. The full InChI is InChI=1S/C19H23FO6/c20-12-1-3-13(4-2-12)23-11-19(24-7-8-25-19)6-5-14-15-9-18(22)26-17(15)10-16(14)21/h1-6,14-18,21-22H,7-11H2/b6-5+/t14-,15-,16-,17+,18?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol has a molecular weight of 366.39 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 70618960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).