(5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

C23H23FO4 — CID 53299635

IUPAC(5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC1(C)OC(=O)C2=C(C[C@@H](CCc3ccccc3)O[C@@H]2c2ccc(F)cc2)O1
InChIInChI=1S/C23H23FO4/c1-23(2)27-19-14-18(13-8-15-6-4-3-5-7-15)26-21(20(19)22(25)28-23)16-9-11-17(24)12-10-16/h3-7,9-12,18,21H,8,13-14H2,1-2H3/t18-,21-/m1/s1
InChIKeyIRVSUOZXLIPKPU-WIYYLYMNSA-N
MW382.43 g/mol
LogP4.85
Rot. Bonds4

About (5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one

(5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (PubChem CID 53299635) has the molecular formula C23H23FO4 and a molecular weight of 382.43 g/mol. Its IUPAC name is (5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.

Molecular Properties

Compound Name(5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
PubChem CID53299635
Molecular FormulaC23H23FO4
Molecular Weight382.43 g/mol
Exact Mass382.16
IUPAC Name(5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC1(C)OC(=O)C2=C(C[C@@H](CCc3ccccc3)O[C@@H]2c2ccc(F)cc2)O1
InChIInChI=1S/C23H23FO4/c1-23(2)27-19-14-18(13-8-15-6-4-3-5-7-15)26-21(20(19)22(25)28-23)16-9-11-17(24)12-10-16/h3-7,9-12,18,21H,8,13-14H2,1-2H3/t18-,21-/m1/s1
InChIKeyIRVSUOZXLIPKPU-WIYYLYMNSA-N
XLogP4.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The IUPAC name of (5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (CID 53299635) is (5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.
What is the SMILES notation for (5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The canonical SMILES for (5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is CC1(C)OC(=O)C2=C(C[C@@H](CCc3ccccc3)O[C@@H]2c2ccc(F)cc2)O1.
What is the InChIKey of (5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The InChIKey is IRVSUOZXLIPKPU-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H23FO4/c1-23(2)27-19-14-18(13-8-15-6-4-3-5-7-15)26-21(20(19)22(25)28-23)16-9-11-17(24)12-10-16/h3-7,9-12,18,21H,8,13-14H2,1-2H3/t18-,21-/m1/s1.
What are the key properties of (5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
(5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one has a molecular weight of 382.43 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(2-phenylethyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is sourced from PubChem (CID 53299635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).