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

C16H26O6 — CID 22803371

IUPAC(3aR,4R,5R,6aS)-4-[(E)-2-[2-(propoxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCCCOCC1(/C=C/[C@@H]2[C@H]3CC(O)O[C@H]3C[C@H]2O)OCCO1
InChIInChI=1S/C16H26O6/c1-2-5-19-10-16(20-6-7-21-16)4-3-11-12-8-15(18)22-14(12)9-13(11)17/h3-4,11-15,17-18H,2,5-10H2,1H3/b4-3+/t11-,12-,13-,14+,15?/m1/s1
InChIKeyXTKFMKMJFCTYSX-OZVSZOGWSA-N
MW314.38 g/mol
LogP0.82
Rot. Bonds6

About (3aR,4R,5R,6aS)-4-[(E)-2-[2-(propoxymethyl)-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-(propoxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 22803371) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-2-[2-(propoxymethyl)-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-(propoxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
PubChem CID22803371
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-2-[2-(propoxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCCCOCC1(/C=C/[C@@H]2[C@H]3CC(O)O[C@H]3C[C@H]2O)OCCO1
InChIInChI=1S/C16H26O6/c1-2-5-19-10-16(20-6-7-21-16)4-3-11-12-8-15(18)22-14(12)9-13(11)17/h3-4,11-15,17-18H,2,5-10H2,1H3/b4-3+/t11-,12-,13-,14+,15?/m1/s1
InChIKeyXTKFMKMJFCTYSX-OZVSZOGWSA-N
XLogP0.82
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-[(E)-2-[2-(propoxymethyl)-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-(propoxymethyl)-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-(propoxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 22803371) is (3aR,4R,5R,6aS)-4-[(E)-2-[2-(propoxymethyl)-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-(propoxymethyl)-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-(propoxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is CCCOCC1(/C=C/[C@@H]2[C@H]3CC(O)O[C@H]3C[C@H]2O)OCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-2-[2-(propoxymethyl)-1,3-dioxolan-2-yl]ethenyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The InChIKey is XTKFMKMJFCTYSX-OZVSZOGWSA-N. The full InChI is InChI=1S/C16H26O6/c1-2-5-19-10-16(20-6-7-21-16)4-3-11-12-8-15(18)22-14(12)9-13(11)17/h3-4,11-15,17-18H,2,5-10H2,1H3/b4-3+/t11-,12-,13-,14+,15?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-2-[2-(propoxymethyl)-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-(propoxymethyl)-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 314.38 g/mol, XLogP of 0.82, 6 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-(propoxymethyl)-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 22803371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).