(5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate

C12H7F5O6 — CID 118136173

IUPAC(5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate
SMILESCC1(OC(=O)Oc2c(F)c(F)c(F)c(F)c2F)COC(=O)OC1
InChIInChI=1S/C12H7F5O6/c1-12(2-20-10(18)21-3-12)23-11(19)22-9-7(16)5(14)4(13)6(15)8(9)17/h2-3H2,1H3
InChIKeyOKCWEBAHEIARKL-UHFFFAOYSA-N
MW342.17 g/mol
LogP2.82
Rot. Bonds2

About (5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate

(5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate (PubChem CID 118136173) has the molecular formula C12H7F5O6 and a molecular weight of 342.17 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate
PubChem CID118136173
Molecular FormulaC12H7F5O6
Molecular Weight342.17 g/mol
Exact Mass342.02
IUPAC Name(5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate
SMILESCC1(OC(=O)Oc2c(F)c(F)c(F)c(F)c2F)COC(=O)OC1
InChIInChI=1S/C12H7F5O6/c1-12(2-20-10(18)21-3-12)23-11(19)22-9-7(16)5(14)4(13)6(15)8(9)17/h2-3H2,1H3
InChIKeyOKCWEBAHEIARKL-UHFFFAOYSA-N
XLogP2.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate (CID 118136173) is (5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate is CC1(OC(=O)Oc2c(F)c(F)c(F)c(F)c2F)COC(=O)OC1.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate?
The InChIKey is OKCWEBAHEIARKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F5O6/c1-12(2-20-10(18)21-3-12)23-11(19)22-9-7(16)5(14)4(13)6(15)8(9)17/h2-3H2,1H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate?
(5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate has a molecular weight of 342.17 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxan-5-yl) (2,3,4,5,6-pentafluorophenyl) carbonate is sourced from PubChem (CID 118136173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).