1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one

C20H32F2O5 — CID 134990764

IUPAC1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H32F2O5/c1-2-3-9-20(21,22)17(23)8-7-13-14-11-18(24)26-16(14)12-15(13)27-19-6-4-5-10-25-19/h13-16,18-19,24H,2-12H2,1H3/t13-,14-,15-,16+,18?,19?/m1/s1
InChIKeyYGOFTVYVJMAMJA-RTRYZKMWSA-N
MW390.47 g/mol
LogP3.82
Rot. Bonds9

About 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one

1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one (PubChem CID 134990764) has the molecular formula C20H32F2O5 and a molecular weight of 390.47 g/mol. Its IUPAC name is 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one.

Molecular Properties

Compound Name1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one
PubChem CID134990764
Molecular FormulaC20H32F2O5
Molecular Weight390.47 g/mol
Exact Mass390.22
IUPAC Name1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one
SMILESCCCCC(F)(F)C(=O)CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H32F2O5/c1-2-3-9-20(21,22)17(23)8-7-13-14-11-18(24)26-16(14)12-15(13)27-19-6-4-5-10-25-19/h13-16,18-19,24H,2-12H2,1H3/t13-,14-,15-,16+,18?,19?/m1/s1
InChIKeyYGOFTVYVJMAMJA-RTRYZKMWSA-N
XLogP3.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one with MolForge

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Related Compounds

(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 15222216
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 12770849
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-hydroxyoctyl)-5-(tetrahydro-2H-pyran-2-yloxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 15222225
(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
methyl 5(RS)-fluoro-7-{(1R,2R,3R,5S)-2-[3(RS)-hydroxy-1-octyl]-3,5-bistetrahydropyranyloxycyclopentyl]-6-oxoheptanoate
CID 15224614
(1S,5R,6R,7R)-6-(4,4-difluoro-5-oxo-octyl)-7-tetrahydropyranyloxy-2-oxabicyclo[3.3.0]octan-3-one
CID 22842859
(1S,5R,6R,7R)-6-(4,4-difluoro-5(RS)-hydroxyoctyl}-7-tetrahydropyranyloxy-2-oxabicyclo-[3.3.0]-octan-3-one
CID 22842860
(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,4R,5R,6aS)-4-(4,4-difluoro-7-methyl-3-oxooctyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 22884807
methyl 7-[(1R,2R,3R,5S)-5-acetyloxy-2-[(5R)-4,4-difluoro-3-hydroxy-5-methyloctyl]-3-(oxan-2-yloxy)cyclopentyl]heptanoate
CID 22884838
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58601717
7-[(1R,2R,3R,5S)-2-(4,4-difluoro-3-oxooctyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]heptanoic acid
CID 58657876

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one?
The IUPAC name of 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one (CID 134990764) is 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one.
What is the SMILES notation for 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one?
The canonical SMILES for 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one is CCCCC(F)(F)C(=O)CC[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one?
The InChIKey is YGOFTVYVJMAMJA-RTRYZKMWSA-N. The full InChI is InChI=1S/C20H32F2O5/c1-2-3-9-20(21,22)17(23)8-7-13-14-11-18(24)26-16(14)12-15(13)27-19-6-4-5-10-25-19/h13-16,18-19,24H,2-12H2,1H3/t13-,14-,15-,16+,18?,19?/m1/s1.
What are the key properties of 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one?
1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one has a molecular weight of 390.47 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one is sourced from PubChem (CID 134990764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).