(3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol

C21H37FO4 — CID 57309195

IUPAC(3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol
SMILESCCCC[C@@H](F)[C@H](CC[C@@]12CC[C@@H](C)[C@H]1CC(O)O2)OC1CCCCO1
InChIInChI=1S/C21H37FO4/c1-3-4-7-17(22)18(25-20-8-5-6-13-24-20)10-12-21-11-9-15(2)16(21)14-19(23)26-21/h15-20,23H,3-14H2,1-2H3/t15-,16-,17-,18+,19?,20?,21+/m1/s1
InChIKeyXVDBAXASUVUAEA-GXXQBMHZSA-N
MW372.52 g/mol
LogP4.73
Rot. Bonds9

About (3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol

(3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol (PubChem CID 57309195) has the molecular formula C21H37FO4 and a molecular weight of 372.52 g/mol. Its IUPAC name is (3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol
PubChem CID57309195
Molecular FormulaC21H37FO4
Molecular Weight372.52 g/mol
Exact Mass372.27
IUPAC Name(3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol
SMILESCCCC[C@@H](F)[C@H](CC[C@@]12CC[C@@H](C)[C@H]1CC(O)O2)OC1CCCCO1
InChIInChI=1S/C21H37FO4/c1-3-4-7-17(22)18(25-20-8-5-6-13-24-20)10-12-21-11-9-15(2)16(21)14-19(23)26-21/h15-20,23H,3-14H2,1-2H3/t15-,16-,17-,18+,19?,20?,21+/m1/s1
InChIKeyXVDBAXASUVUAEA-GXXQBMHZSA-N
XLogP4.73
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-ol
CID 15222226
5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol
CID 22844343
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 53818880
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 54231421
(3aR,4R,5R,6aS)-5-methyl-4-[(3R,4R)-4-methyl-3-(oxan-2-yloxy)-4-(trifluoromethyl)octyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 54446589
(3aR,4R,5R,6aS)-4-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 56608993
(4S)-5,5-difluoro-4-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[2-(2-pentyl-1,3-dioxolan-2-yl)ethyl]cyclopentyl]heptane-1,6-diol
CID 57157032
(2R,5R,6aS)-4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 67577011
(3aR,6aS)-3a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-6a-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]furan-2-ol
CID 70596184
4-(4,4-difluoro-3-hydroxy-7-methyloctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 77317010
(2R,4R)-4-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 89691788
(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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol?
The IUPAC name of (3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol (CID 57309195) is (3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol.
What is the SMILES notation for (3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol?
The canonical SMILES for (3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol is CCCC[C@@H](F)[C@H](CC[C@@]12CC[C@@H](C)[C@H]1CC(O)O2)OC1CCCCO1.
What is the InChIKey of (3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol?
The InChIKey is XVDBAXASUVUAEA-GXXQBMHZSA-N. The full InChI is InChI=1S/C21H37FO4/c1-3-4-7-17(22)18(25-20-8-5-6-13-24-20)10-12-21-11-9-15(2)16(21)14-19(23)26-21/h15-20,23H,3-14H2,1-2H3/t15-,16-,17-,18+,19?,20?,21+/m1/s1.
What are the key properties of (3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol?
(3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol has a molecular weight of 372.52 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-6a-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-4-methyl-2,3,3a,4,5,6-hexahydrocyclopenta[b]furan-2-ol is sourced from PubChem (CID 57309195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).