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

C22H30F2O4 — CID 46862671

IUPAC1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-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]1OCc1ccccc1
InChIInChI=1S/C22H30F2O4/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/h4-8,16-19,21,26H,2-3,9-14H2,1H3/t16-,17-,18-,19+,21?/m1/s1
InChIKeyIHMSKFVLPMJHGE-YNAZQSIESA-N
MW396.47 g/mol
LogP4.49
Rot. Bonds10

About 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-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-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one (PubChem CID 46862671) has the molecular formula C22H30F2O4 and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-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-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one
PubChem CID46862671
Molecular FormulaC22H30F2O4
Molecular Weight396.47 g/mol
Exact Mass396.21
IUPAC Name1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-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]1OCc1ccccc1
InChIInChI=1S/C22H30F2O4/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/h4-8,16-19,21,26H,2-3,9-14H2,1H3/t16-,17-,18-,19+,21?/m1/s1
InChIKeyIHMSKFVLPMJHGE-YNAZQSIESA-N
XLogP4.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-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-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one (CID 46862671) is 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-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]1OCc1ccccc1.
What is the InChIKey of 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one?
The InChIKey is IHMSKFVLPMJHGE-YNAZQSIESA-N. The full InChI is InChI=1S/C22H30F2O4/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/h4-8,16-19,21,26H,2-3,9-14H2,1H3/t16-,17-,18-,19+,21?/m1/s1.
What are the key properties of 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-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-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one has a molecular weight of 396.47 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,5R,6aS)-2-hydroxy-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-4,4-difluorooctan-3-one is sourced from PubChem (CID 46862671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).