(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C22H28F2O4 — CID 46862771

IUPAC(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)(F)C(=O)CC[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/h4-8,16-19H,2-3,9-14H2,1H3/t16-,17-,18-,19+/m1/s1
InChIKeyXEAHWTXINFDSJE-MKXGPGLRSA-N
MW394.46 g/mol
LogP4.70
Rot. Bonds10

About (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 46862771) has the molecular formula C22H28F2O4 and a molecular weight of 394.46 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID46862771
Molecular FormulaC22H28F2O4
Molecular Weight394.46 g/mol
Exact Mass394.20
IUPAC Name(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCCCCC(F)(F)C(=O)CC[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/h4-8,16-19H,2-3,9-14H2,1H3/t16-,17-,18-,19+/m1/s1
InChIKeyXEAHWTXINFDSJE-MKXGPGLRSA-N
XLogP4.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 46862771) is (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-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 (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is XEAHWTXINFDSJE-MKXGPGLRSA-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/h4-8,16-19H,2-3,9-14H2,1H3/t16-,17-,18-,19+/m1/s1.
What are the key properties of (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 394.46 g/mol, XLogP of 4.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-4-(4,4-difluoro-3-oxooctyl)-5-phenylmethoxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 46862771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).