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

C17H19FO4 — CID 51360107

IUPAC(5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C17H19FO4/c1-4-12-9-13-14(16(19)22-17(2,3)21-13)15(20-12)10-5-7-11(18)8-6-10/h5-8,12,15H,4,9H2,1-3H3/t12-,15+/m1/s1
InChIKeyODOZKEFVHUOJTP-DOMZBBRYSA-N
MW306.33 g/mol
LogP3.63
Rot. Bonds2

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

(5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (PubChem CID 51360107) has the molecular formula C17H19FO4 and a molecular weight of 306.33 g/mol. Its IUPAC name is (5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.

Molecular Properties

Compound Name(5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
PubChem CID51360107
Molecular FormulaC17H19FO4
Molecular Weight306.33 g/mol
Exact Mass306.13
IUPAC Name(5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C17H19FO4/c1-4-12-9-13-14(16(19)22-17(2,3)21-13)15(20-12)10-5-7-11(18)8-6-10/h5-8,12,15H,4,9H2,1-3H3/t12-,15+/m1/s1
InChIKeyODOZKEFVHUOJTP-DOMZBBRYSA-N
XLogP3.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The IUPAC name of (5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (CID 51360107) is (5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.
What is the SMILES notation for (5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The canonical SMILES for (5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is CC[C@@H]1CC2=C(C(=O)OC(C)(C)O2)[C@H](c2ccc(F)cc2)O1.
What is the InChIKey of (5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The InChIKey is ODOZKEFVHUOJTP-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H19FO4/c1-4-12-9-13-14(16(19)22-17(2,3)21-13)15(20-12)10-5-7-11(18)8-6-10/h5-8,12,15H,4,9H2,1-3H3/t12-,15+/m1/s1.
What are the key properties of (5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
(5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one has a molecular weight of 306.33 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-ethyl-5-(4-fluorophenyl)-2,2-dimethyl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is sourced from PubChem (CID 51360107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).