(3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

C16H27FO3 — CID 54212127

IUPAC(3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCCCC[C@@H](F)[C@H](O)CC[C@@]12CC[C@@H](C)[C@H]1CC(=O)O2
InChIInChI=1S/C16H27FO3/c1-3-4-5-13(17)14(18)7-9-16-8-6-11(2)12(16)10-15(19)20-16/h11-14,18H,3-10H2,1-2H3/t11-,12-,13-,14-,16+/m1/s1
InChIKeyPWQUHLURPKUPKP-PAURTPPISA-N
MW286.39 g/mol
LogP3.39
Rot. Bonds7

About (3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one

(3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (PubChem CID 54212127) has the molecular formula C16H27FO3 and a molecular weight of 286.39 g/mol. Its IUPAC name is (3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
PubChem CID54212127
Molecular FormulaC16H27FO3
Molecular Weight286.39 g/mol
Exact Mass286.19
IUPAC Name(3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
SMILESCCCC[C@@H](F)[C@H](O)CC[C@@]12CC[C@@H](C)[C@H]1CC(=O)O2
InChIInChI=1S/C16H27FO3/c1-3-4-5-13(17)14(18)7-9-16-8-6-11(2)12(16)10-15(19)20-16/h11-14,18H,3-10H2,1-2H3/t11-,12-,13-,14-,16+/m1/s1
InChIKeyPWQUHLURPKUPKP-PAURTPPISA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one (CID 54212127) is (3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is CCCC[C@@H](F)[C@H](O)CC[C@@]12CC[C@@H](C)[C@H]1CC(=O)O2.
What is the InChIKey of (3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
The InChIKey is PWQUHLURPKUPKP-PAURTPPISA-N. The full InChI is InChI=1S/C16H27FO3/c1-3-4-5-13(17)14(18)7-9-16-8-6-11(2)12(16)10-15(19)20-16/h11-14,18H,3-10H2,1-2H3/t11-,12-,13-,14-,16+/m1/s1.
What are the key properties of (3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one?
(3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one has a molecular weight of 286.39 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-6a-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-4-methyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one is sourced from PubChem (CID 54212127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).