(3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C22H36F2O5 — CID 59910753

IUPAC(3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCCC(F)(F)C(O)CC[C@H]1[C@H](OC2CCCCO2)CC2OC(=O)C[C@@H]21
InChIInChI=1S/C22H36F2O5/c1-2-3-4-6-11-22(23,24)19(25)10-9-15-16-13-20(26)28-18(16)14-17(15)29-21-8-5-7-12-27-21/h15-19,21,25H,2-14H2,1H3/t15-,16-,17-,18?,19?,21?/m1/s1
InChIKeyQQXGATCUWOVRIC-QZHOPHHCSA-N
MW418.52 g/mol
LogP4.60
Rot. Bonds11

About (3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 59910753) has the molecular formula C22H36F2O5 and a molecular weight of 418.52 g/mol. Its IUPAC name is (3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID59910753
Molecular FormulaC22H36F2O5
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Name(3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCCCC(F)(F)C(O)CC[C@H]1[C@H](OC2CCCCO2)CC2OC(=O)C[C@@H]21
InChIInChI=1S/C22H36F2O5/c1-2-3-4-6-11-22(23,24)19(25)10-9-15-16-13-20(26)28-18(16)14-17(15)29-21-8-5-7-12-27-21/h15-19,21,25H,2-14H2,1H3/t15-,16-,17-,18?,19?,21?/m1/s1
InChIKeyQQXGATCUWOVRIC-QZHOPHHCSA-N
XLogP4.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-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-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-difluoro-5-(oxan-2-yloxy)-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 15337130
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
(3aR, 4R, 5R, 6aS)-4-[(3R)-3-Cyclohexyl-3-(tetrahydropyran-2-yloxy)propyl]-hexahydro-5-(tetrahydropyran-2-yloxy)-2H-cyclopenta[b]furan-2-one
CID 12070866
(1R,2R,6S,8R)-10-(1-fluoropentyl)-10-methoxy-5,9-dioxatricyclo[6.4.0.02,6]dodecan-4-one
CID 9948274
(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
(3aR,4R,5R,6aS)-4-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18652542
(3aR,4R,5R,6aS)-4-[(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18652543
(3aR,4R,5R,6aS)-4-[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluorooctyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 18652544

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 59910753) is (3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCCCCC(F)(F)C(O)CC[C@H]1[C@H](OC2CCCCO2)CC2OC(=O)C[C@@H]21.
What is the InChIKey of (3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is QQXGATCUWOVRIC-QZHOPHHCSA-N. The full InChI is InChI=1S/C22H36F2O5/c1-2-3-4-6-11-22(23,24)19(25)10-9-15-16-13-20(26)28-18(16)14-17(15)29-21-8-5-7-12-27-21/h15-19,21,25H,2-14H2,1H3/t15-,16-,17-,18?,19?,21?/m1/s1.
What are the key properties of (3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 418.52 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R)-4-(4,4-difluoro-3-hydroxydecyl)-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 59910753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).