(E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one

C22H28F2O4 — CID 46862772

IUPAC(E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one
SMILESCCCCC(F)(F)C(=O)/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OCc1ccccc1
InChIInChI=1S/C22H28F2O4/c1-2-3-11-22(23,24)20(25)10-9-16-17-12-21(26)28-19(17)13-18(16)27-14-15-7-5-4-6-8-15/h4-10,16-19,21,26H,2-3,11-14H2,1H3/b10-9+/t16-,17-,18-,19+,21?/m1/s1
InChIKeyMKONVEGDIWVMGQ-OEQFSCGKSA-N
MW394.46 g/mol
LogP4.27
Rot. Bonds9

About (E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one

(E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one (PubChem CID 46862772) has the molecular formula C22H28F2O4 and a molecular weight of 394.46 g/mol. Its IUPAC name is (E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one
PubChem CID46862772
Molecular FormulaC22H28F2O4
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name(E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one
SMILESCCCCC(F)(F)C(=O)/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OCc1ccccc1
InChIInChI=1S/C22H28F2O4/c1-2-3-11-22(23,24)20(25)10-9-16-17-12-21(26)28-19(17)13-18(16)27-14-15-7-5-4-6-8-15/h4-10,16-19,21,26H,2-3,11-14H2,1H3/b10-9+/t16-,17-,18-,19+,21?/m1/s1
InChIKeyMKONVEGDIWVMGQ-OEQFSCGKSA-N
XLogP4.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one?
The IUPAC name of (E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one (CID 46862772) is (E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one.
What is the SMILES notation for (E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one?
The canonical SMILES for (E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one is CCCCC(F)(F)C(=O)/C=C/[C@@H]1[C@H]2CC(O)O[C@H]2C[C@H]1OCc1ccccc1.
What is the InChIKey of (E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one?
The InChIKey is MKONVEGDIWVMGQ-OEQFSCGKSA-N. The full InChI is InChI=1S/C22H28F2O4/c1-2-3-11-22(23,24)20(25)10-9-16-17-12-21(26)28-19(17)13-18(16)27-14-15-7-5-4-6-8-15/h4-10,16-19,21,26H,2-3,11-14H2,1H3/b10-9+/t16-,17-,18-,19+,21?/m1/s1.
What are the key properties of (E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one?
(E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one has a molecular weight of 394.46 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooct-1-en-3-one is sourced from PubChem (CID 46862772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).