(3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C20H32F2O4 — CID 68866839

IUPAC(3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCCC(F)(F)C=C[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H32F2O4/c1-2-3-5-9-20(21,22)10-8-14-15-12-18(23)25-17(15)13-16(14)26-19-7-4-6-11-24-19/h8,10,14-19,23H,2-7,9,11-13H2,1H3/t14-,15-,16-,17+,18?,19?/m1/s1
InChIKeyLMAIVZLLHDHYSK-SETITPSXSA-N
MW374.47 g/mol
LogP4.41
Rot. Bonds8

About (3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 68866839) has the molecular formula C20H32F2O4 and a molecular weight of 374.47 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID68866839
Molecular FormulaC20H32F2O4
Molecular Weight374.47 g/mol
Exact Mass374.23
IUPAC Name(3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCCCC(F)(F)C=C[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H32F2O4/c1-2-3-5-9-20(21,22)10-8-14-15-12-18(23)25-17(15)13-16(14)26-19-7-4-6-11-24-19/h8,10,14-19,23H,2-7,9,11-13H2,1H3/t14-,15-,16-,17+,18?,19?/m1/s1
InChIKeyLMAIVZLLHDHYSK-SETITPSXSA-N
XLogP4.41
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 68866839) is (3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCCCC(F)(F)C=C[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is LMAIVZLLHDHYSK-SETITPSXSA-N. The full InChI is InChI=1S/C20H32F2O4/c1-2-3-5-9-20(21,22)10-8-14-15-12-18(23)25-17(15)13-16(14)26-19-7-4-6-11-24-19/h8,10,14-19,23H,2-7,9,11-13H2,1H3/t14-,15-,16-,17+,18?,19?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 374.47 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(3,3-difluorooct-1-enyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 68866839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).