(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

C21H37FO4 — CID 56608993

IUPAC(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
SMILESCCCC[C@@H](F)[C@H](CC[C@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C)OC1CCCCO1
InChIInChI=1S/C21H37FO4/c1-3-4-7-17(22)18(26-21-8-5-6-11-24-21)10-9-15-14(2)12-19-16(15)13-20(23)25-19/h14-21,23H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,19+,20?,21?/m1/s1
InChIKeyQJNMKUVWGNUGTB-PLQUAZDKSA-N
MW372.52 g/mol
LogP4.59
Rot. Bonds9

About (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

(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 (PubChem CID 56608993) has the molecular formula C21H37FO4 and a molecular weight of 372.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56608993
Molecular FormulaC21H37FO4
Molecular Weight372.52 g/mol
Exact Mass372.27
IUPAC Name(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
SMILESCCCC[C@@H](F)[C@H](CC[C@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C)OC1CCCCO1
InChIInChI=1S/C21H37FO4/c1-3-4-7-17(22)18(26-21-8-5-6-11-24-21)10-9-15-14(2)12-19-16(15)13-20(23)25-19/h14-21,23H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,19+,20?,21?/m1/s1
InChIKeyQJNMKUVWGNUGTB-PLQUAZDKSA-N
XLogP4.59
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 ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCC[C@@H](F)[C@H](CC[C@H]1[C@H]2CC(O)O[C@H]2C[C@H]1C)OC1CCCCO1.
What is the InChIKey of (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?
The InChIKey is QJNMKUVWGNUGTB-PLQUAZDKSA-N. The full InChI is InChI=1S/C21H37FO4/c1-3-4-7-17(22)18(26-21-8-5-6-11-24-21)10-9-15-14(2)12-19-16(15)13-20(23)25-19/h14-21,23H,3-13H2,1-2H3/t14-,15-,16-,17-,18+,19+,20?,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.52 g/mol, XLogP of 4.59, 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-[(3S,4R)-4-fluoro-3-(oxan-2-yloxy)octyl]-5-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 56608993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).