(2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

C20H32F2O5 — CID 22884803

IUPAC(2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC(C)CC(F)(F)C(O)/C=C/[C@@H]1C2C[C@H](O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H32F2O5/c1-12(2)11-20(21,22)17(23)7-6-13-14-9-18(24)26-16(14)10-15(13)27-19-5-3-4-8-25-19/h6-7,12-19,23-24H,3-5,8-11H2,1-2H3/b7-6+/t13-,14?,15-,16+,17?,18-,19?/m1/s1
InChIKeyYWTSDSUUOACMRU-GVTOMUMXSA-N
MW390.47 g/mol
LogP3.24
Rot. Bonds7

About (2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol

(2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (PubChem CID 22884803) has the molecular formula C20H32F2O5 and a molecular weight of 390.47 g/mol. Its IUPAC name is (2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.

Molecular Properties

Compound Name(2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
PubChem CID22884803
Molecular FormulaC20H32F2O5
Molecular Weight390.47 g/mol
Exact Mass390.22
IUPAC Name(2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
SMILESCC(C)CC(F)(F)C(O)/C=C/[C@@H]1C2C[C@H](O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H32F2O5/c1-12(2)11-20(21,22)17(23)7-6-13-14-9-18(24)26-16(14)10-15(13)27-19-5-3-4-8-25-19/h6-7,12-19,23-24H,3-5,8-11H2,1-2H3/b7-6+/t13-,14?,15-,16+,17?,18-,19?/m1/s1
InChIKeyYWTSDSUUOACMRU-GVTOMUMXSA-N
XLogP3.24
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-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 (2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The IUPAC name of (2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol (CID 22884803) is (2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol.
What is the SMILES notation for (2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The canonical SMILES for (2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is CC(C)CC(F)(F)C(O)/C=C/[C@@H]1C2C[C@H](O)O[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
The InChIKey is YWTSDSUUOACMRU-GVTOMUMXSA-N. The full InChI is InChI=1S/C20H32F2O5/c1-12(2)11-20(21,22)17(23)7-6-13-14-9-18(24)26-16(14)10-15(13)27-19-5-3-4-8-25-19/h6-7,12-19,23-24H,3-5,8-11H2,1-2H3/b7-6+/t13-,14?,15-,16+,17?,18-,19?/m1/s1.
What are the key properties of (2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol?
(2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol has a molecular weight of 390.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol is sourced from PubChem (CID 22884803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).