(3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C20H30F2O5 — CID 22884808

IUPAC(3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)CC(F)(F)C(O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H30F2O5/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/h6-7,12-17,19,23H,3-5,8-11H2,1-2H3/b7-6+/t13-,14-,15-,16+,17?,19?/m1/s1
InChIKeyQHMSLTXDYIVYBD-XYCBGTMLSA-N
MW388.45 g/mol
LogP3.45
Rot. Bonds7

About (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22884808) has the molecular formula C20H30F2O5 and a molecular weight of 388.45 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22884808
Molecular FormulaC20H30F2O5
Molecular Weight388.45 g/mol
Exact Mass388.21
IUPAC Name(3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(C)CC(F)(F)C(O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1
InChIInChI=1S/C20H30F2O5/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/h6-7,12-17,19,23H,3-5,8-11H2,1-2H3/b7-6+/t13-,14-,15-,16+,17?,19?/m1/s1
InChIKeyQHMSLTXDYIVYBD-XYCBGTMLSA-N
XLogP3.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22884808) is (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(C)CC(F)(F)C(O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC1CCCCO1.
What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is QHMSLTXDYIVYBD-XYCBGTMLSA-N. The full InChI is InChI=1S/C20H30F2O5/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/h6-7,12-17,19,23H,3-5,8-11H2,1-2H3/b7-6+/t13-,14-,15-,16+,17?,19?/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 388.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-[(E)-4,4-difluoro-3-hydroxy-6-methylhept-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22884808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).