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

C18H21FO4 — CID 51360088

IUPAC5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC(C)C1CC2=C(C(=O)OC(C)(C)O2)C(c2ccc(F)cc2)O1
InChIInChI=1S/C18H21FO4/c1-10(2)13-9-14-15(17(20)23-18(3,4)22-14)16(21-13)11-5-7-12(19)8-6-11/h5-8,10,13,16H,9H2,1-4H3
InChIKeySJSWAWKPVFMFGV-UHFFFAOYSA-N
MW320.36 g/mol
LogP3.88
Rot. Bonds2

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

5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (PubChem CID 51360088) has the molecular formula C18H21FO4 and a molecular weight of 320.36 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
PubChem CID51360088
Molecular FormulaC18H21FO4
Molecular Weight320.36 g/mol
Exact Mass320.14
IUPAC Name5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one
SMILESCC(C)C1CC2=C(C(=O)OC(C)(C)O2)C(c2ccc(F)cc2)O1
InChIInChI=1S/C18H21FO4/c1-10(2)13-9-14-15(17(20)23-18(3,4)22-14)16(21-13)11-5-7-12(19)8-6-11/h5-8,10,13,16H,9H2,1-4H3
InChIKeySJSWAWKPVFMFGV-UHFFFAOYSA-N
XLogP3.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one (CID 51360088) is 5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is CC(C)C1CC2=C(C(=O)OC(C)(C)O2)C(c2ccc(F)cc2)O1.
What is the InChIKey of 5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
The InChIKey is SJSWAWKPVFMFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO4/c1-10(2)13-9-14-15(17(20)23-18(3,4)22-14)16(21-13)11-5-7-12(19)8-6-11/h5-8,10,13,16H,9H2,1-4H3.
What are the key properties of 5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one?
5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one has a molecular weight of 320.36 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2,2-dimethyl-7-propan-2-yl-7,8-dihydro-5H-pyrano[4,3-d][1,3]dioxin-4-one is sourced from PubChem (CID 51360088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).