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

C16H27FO3 — CID 12888715

IUPAC(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@H](F)[C@H](O)CC[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C16H27FO3/c1-3-4-5-13(17)14(18)7-6-11-10(2)8-15-12(11)9-16(19)20-15/h10-15,18H,3-9H2,1-2H3/t10-,11-,12-,13-,14-,15+/m1/s1
InChIKeyFBDVHQOZWCPJPW-OJVARPOJSA-N
MW286.39 g/mol
LogP3.24
Rot. Bonds7

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

(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 12888715) has the molecular formula C16H27FO3 and a molecular weight of 286.39 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID12888715
Molecular FormulaC16H27FO3
Molecular Weight286.39 g/mol
Exact Mass286.19
IUPAC Name(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCC[C@@H](F)[C@H](O)CC[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C
InChIInChI=1S/C16H27FO3/c1-3-4-5-13(17)14(18)7-6-11-10(2)8-15-12(11)9-16(19)20-15/h10-15,18H,3-9H2,1-2H3/t10-,11-,12-,13-,14-,15+/m1/s1
InChIKeyFBDVHQOZWCPJPW-OJVARPOJSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 12888715) is (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCC[C@@H](F)[C@H](O)CC[C@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is FBDVHQOZWCPJPW-OJVARPOJSA-N. The full InChI is InChI=1S/C16H27FO3/c1-3-4-5-13(17)14(18)7-6-11-10(2)8-15-12(11)9-16(19)20-15/h10-15,18H,3-9H2,1-2H3/t10-,11-,12-,13-,14-,15+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 286.39 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(3R,4R)-4-fluoro-3-hydroxyoctyl]-5-methyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 12888715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).