5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione

C20H24FNO6 — CID 166767383

IUPAC5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione
SMILESCC1(C)OCC(O)[C@H](C(O)[C@@H](F)N2C(=O)c3ccc(C4CCC4)cc3C2=O)O1
InChIInChI=1S/C20H24FNO6/c1-20(2)27-9-14(23)16(28-20)15(24)17(21)22-18(25)12-7-6-11(10-4-3-5-10)8-13(12)19(22)26/h6-8,10,14-17,23-24H,3-5,9H2,1-2H3/t14?,15?,16-,17+/m1/s1
InChIKeyUBASZFGEMKSUQU-BACDZXNISA-N
MW393.41 g/mol
LogP1.72
Rot. Bonds4

About 5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione

5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione (PubChem CID 166767383) has the molecular formula C20H24FNO6 and a molecular weight of 393.41 g/mol. Its IUPAC name is 5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione
PubChem CID166767383
Molecular FormulaC20H24FNO6
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione
SMILESCC1(C)OCC(O)[C@H](C(O)[C@@H](F)N2C(=O)c3ccc(C4CCC4)cc3C2=O)O1
InChIInChI=1S/C20H24FNO6/c1-20(2)27-9-14(23)16(28-20)15(24)17(21)22-18(25)12-7-6-11(10-4-3-5-10)8-13(12)19(22)26/h6-8,10,14-17,23-24H,3-5,9H2,1-2H3/t14?,15?,16-,17+/m1/s1
InChIKeyUBASZFGEMKSUQU-BACDZXNISA-N
XLogP1.72
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione (CID 166767383) is 5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione is CC1(C)OCC(O)[C@H](C(O)[C@@H](F)N2C(=O)c3ccc(C4CCC4)cc3C2=O)O1.
What is the InChIKey of 5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione?
The InChIKey is UBASZFGEMKSUQU-BACDZXNISA-N. The full InChI is InChI=1S/C20H24FNO6/c1-20(2)27-9-14(23)16(28-20)15(24)17(21)22-18(25)12-7-6-11(10-4-3-5-10)8-13(12)19(22)26/h6-8,10,14-17,23-24H,3-5,9H2,1-2H3/t14?,15?,16-,17+/m1/s1.
What are the key properties of 5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione?
5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione has a molecular weight of 393.41 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-2-[(1R)-1-fluoro-2-hydroxy-2-[(4R)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 166767383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).