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

C20H34F2O4 — CID 139652565

IUPAC(3aR,4R,5R,6aS)-4-(5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCC(F)(F)CCCC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H34F2O4/c1-2-9-20(21,22)10-5-3-7-14-15-12-18(23)25-17(15)13-16(14)26-19-8-4-6-11-24-19/h14-19,23H,2-13H2,1H3/t14-,15-,16-,17+,18?,19?/m1/s1
InChIKeyKMGQFNOKIKGPAL-SETITPSXSA-N
MW376.48 g/mol
LogP4.64
Rot. Bonds9

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

(3aR,4R,5R,6aS)-4-(5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 139652565) has the molecular formula C20H34F2O4 and a molecular weight of 376.48 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(5,5-difluorooctyl)-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-(5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID139652565
Molecular FormulaC20H34F2O4
Molecular Weight376.48 g/mol
Exact Mass376.24
IUPAC Name(3aR,4R,5R,6aS)-4-(5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCCCC(F)(F)CCCC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H34F2O4/c1-2-9-20(21,22)10-5-3-7-14-15-12-18(23)25-17(15)13-16(14)26-19-8-4-6-11-24-19/h14-19,23H,2-13H2,1H3/t14-,15-,16-,17+,18?,19?/m1/s1
InChIKeyKMGQFNOKIKGPAL-SETITPSXSA-N
XLogP4.64
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-4-(5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-4-[(E,3S)-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 67906955
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717
(3aR,4R,5R,6aS)-5-(oxan-2-yloxy)-4-[(E,3S)-3-(oxan-2-yloxy)oct-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 22827413
(3aR,4R,5R,6aS)-4-(3,3-dimethoxydecyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 90224521
(3R)-3-[(E)-3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodec-1-enyl]-2-octyl-4-(oxan-2-yloxy)cyclopentan-1-ol
CID 59958193
(4R)-4-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-difluorodecyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 59958164
(Z)-7-[(1R,2R,3R,5S)-2-(5,5-difluoro-4-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]hept-5-enoic acid
CID 67703209
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22884806
(3aR,4S,6aR)-4-[4-methyl-1-(oxan-2-yloxy)-4-(trifluoromethyl)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70558780
(3aR,4R,5R,6aS)-4-[(E,3S)-4-methyl-3-(oxan-2-yloxy)non-1-en-6-ynyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 13472490
(3aR,4R,5R,6aS)-4-[(3S)-4,7-dimethyl-3-(oxan-2-yloxy)octa-1,6-dienyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 70414653
4,4-difluoro-1-[2-(oxan-2-yloxy)cyclopentyl]octan-3-ol
CID 173153155

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-(5,5-difluorooctyl)-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-(5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 139652565) is (3aR,4R,5R,6aS)-4-(5,5-difluorooctyl)-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-(5,5-difluorooctyl)-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-(5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CCCC(F)(F)CCCC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-(5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is KMGQFNOKIKGPAL-SETITPSXSA-N. The full InChI is InChI=1S/C20H34F2O4/c1-2-9-20(21,22)10-5-3-7-14-15-12-18(23)25-17(15)13-16(14)26-19-8-4-6-11-24-19/h14-19,23H,2-13H2,1H3/t14-,15-,16-,17+,18?,19?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(3aR,4R,5R,6aS)-4-(5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 376.48 g/mol, XLogP of 4.64, 9 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-(5,5-difluorooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 139652565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).