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

C18H18F4O4 — CID 51360089

IUPAC(5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC1(C)OC(=O)C2=C(C[C@@H](CCC(F)(F)F)O[C@H]2c2ccc(F)cc2)O1
InChIInChI=1S/C18H18F4O4/c1-17(2)25-13-9-12(7-8-18(20,21)22)24-15(14(13)16(23)26-17)10-3-5-11(19)6-4-10/h3-6,12,15H,7-9H2,1-2H3/t12-,15+/m1/s1
InChIKeyWHXKSMKFBRIDLY-DOMZBBRYSA-N
MW374.33 g/mol
LogP4.56
Rot. Bonds3

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

(5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (PubChem CID 51360089) has the molecular formula C18H18F4O4 and a molecular weight of 374.33 g/mol. Its IUPAC name is (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.

Molecular Properties

Compound Name(5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
PubChem CID51360089
Molecular FormulaC18H18F4O4
Molecular Weight374.33 g/mol
Exact Mass374.11
IUPAC Name(5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC1(C)OC(=O)C2=C(C[C@@H](CCC(F)(F)F)O[C@H]2c2ccc(F)cc2)O1
InChIInChI=1S/C18H18F4O4/c1-17(2)25-13-9-12(7-8-18(20,21)22)24-15(14(13)16(23)26-17)10-3-5-11(19)6-4-10/h3-6,12,15H,7-9H2,1-2H3/t12-,15+/m1/s1
InChIKeyWHXKSMKFBRIDLY-DOMZBBRYSA-N
XLogP4.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The IUPAC name of (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (CID 51360089) is (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.
What is the SMILES notation for (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The canonical SMILES for (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is CC1(C)OC(=O)C2=C(C[C@@H](CCC(F)(F)F)O[C@H]2c2ccc(F)cc2)O1.
What is the InChIKey of (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The InChIKey is WHXKSMKFBRIDLY-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H18F4O4/c1-17(2)25-13-9-12(7-8-18(20,21)22)24-15(14(13)16(23)26-17)10-3-5-11(19)6-4-10/h3-6,12,15H,7-9H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
(5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one has a molecular weight of 374.33 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-5-(4-fluorophenyl)-2,2-dimethyl-7-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is sourced from PubChem (CID 51360089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).