(3aR,4R,5R,6aS)-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 68866023

IUPAC(3aR,4R,5R,6aS)-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
SMILESCCCCC(OC1CCCCO1)C(F)(F)C=C[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O
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/t13-,14-,15-,16+,17?,18?,19?/m1/s1
InChIKeyNFVALXRCFIZGPS-LKTMSYTBSA-N
MW390.47 g/mol
LogP3.38
Rot. Bonds8

About (3aR,4R,5R,6aS)-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

(3aR,4R,5R,6aS)-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 68866023) has the molecular formula C20H32F2O5 and a molecular weight of 390.47 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-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 Name(3aR,4R,5R,6aS)-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 CID68866023
Molecular FormulaC20H32F2O5
Molecular Weight390.47 g/mol
Exact Mass390.22
IUPAC Name(3aR,4R,5R,6aS)-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
SMILESCCCCC(OC1CCCCO1)C(F)(F)C=C[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O
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/t13-,14-,15-,16+,17?,18?,19?/m1/s1
InChIKeyNFVALXRCFIZGPS-LKTMSYTBSA-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 (3aR,4R,5R,6aS)-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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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-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 (3aR,4R,5R,6aS)-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 68866023) is (3aR,4R,5R,6aS)-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 (3aR,4R,5R,6aS)-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 (3aR,4R,5R,6aS)-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=C[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1O.
What is the InChIKey of (3aR,4R,5R,6aS)-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-LKTMSYTBSA-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/t13-,14-,15-,16+,17?,18?,19?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-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?
(3aR,4R,5R,6aS)-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 (3aR,4R,5R,6aS)-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 68866023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).