4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

C20H32F2O5 — CID 76594967

IUPAC4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCCCCC(OC1CCCCO1)C(F)(F)C=CC1C(O)CC2OC(O)CC21
InChIInChI=1S/C20H32F2O5/c1-2-3-6-17(27-19-7-4-5-10-25-19)20(21,22)9-8-13-14-11-18(24)26-16(14)12-15(13)23/h8-9,13-19,23-24H,2-7,10-12H2,1H3
InChIKeyNFVALXRCFIZGPS-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.38
Rot. Bonds8

About 4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol

4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (PubChem CID 76594967) has the molecular formula C20H32F2O5 and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.

Molecular Properties

Compound Name4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
PubChem CID76594967
Molecular FormulaC20H32F2O5
Molecular Weight390.47 g/mol
Exact Mass390.22
IUPAC Name4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
SMILESCCCCC(OC1CCCCO1)C(F)(F)C=CC1C(O)CC2OC(O)CC21
InChIInChI=1S/C20H32F2O5/c1-2-3-6-17(27-19-7-4-5-10-25-19)20(21,22)9-8-13-14-11-18(24)26-16(14)12-15(13)23/h8-9,13-19,23-24H,2-7,10-12H2,1H3
InChIKeyNFVALXRCFIZGPS-UHFFFAOYSA-N
XLogP3.38
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol with MolForge

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Launch Full Analysis

Related Compounds

2H-Cyclopenta[b]furan-2,5-diol, hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-, (3aR,4R,5R,6aS)-
CID 10858555
(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
4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 13245346
methyl (5Z)-5-[(3aR,4S,5R,6aS)-3,3-difluoro-4-(hydroxymethyl)-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-ylidene]pentanoate
CID 15337135
(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600690
(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600691
(3R,3aS,4S,5S,6aR)-4-[(E)-4,4-difluoro-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600693
(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600695
(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600696
(3R,3aS,4S,5S,6aR)-3-fluoro-4-[(E)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600701
(3R,3aS,4S,6aR)-4-[(E)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-fluoro-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600712
(3R,3aS,4S,6aR)-3-fluoro-4-[(E)-4-fluoro-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 18600713

Frequently Asked Questions

What is the IUPAC name of 4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The IUPAC name of 4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol (CID 76594967) is 4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol.
What is the SMILES notation for 4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The canonical SMILES for 4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is CCCCC(OC1CCCCO1)C(F)(F)C=CC1C(O)CC2OC(O)CC21.
What is the InChIKey of 4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
The InChIKey is NFVALXRCFIZGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2O5/c1-2-3-6-17(27-19-7-4-5-10-25-19)20(21,22)9-8-13-14-11-18(24)26-16(14)12-15(13)23/h8-9,13-19,23-24H,2-7,10-12H2,1H3.
What are the key properties of 4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol?
4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol has a molecular weight of 390.47 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3-difluoro-4-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol is sourced from PubChem (CID 76594967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).