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

C14H11F5O6 — CID 88887961

IUPAC(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate
SMILESCCC1(COC(=O)Oc2c(F)c(F)c(F)c(F)c2F)COC(=O)OC1
InChIInChI=1S/C14H11F5O6/c1-2-14(3-22-12(20)23-4-14)5-24-13(21)25-11-9(18)7(16)6(15)8(17)10(11)19/h2-5H2,1H3
InChIKeyVBGXLTLMIQKICI-UHFFFAOYSA-N
MW370.23 g/mol
LogP3.46
Rot. Bonds4

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

(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate (PubChem CID 88887961) has the molecular formula C14H11F5O6 and a molecular weight of 370.23 g/mol. Its IUPAC name is (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate.

Molecular Properties

Compound Name(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate
PubChem CID88887961
Molecular FormulaC14H11F5O6
Molecular Weight370.23 g/mol
Exact Mass370.05
IUPAC Name(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate
SMILESCCC1(COC(=O)Oc2c(F)c(F)c(F)c(F)c2F)COC(=O)OC1
InChIInChI=1S/C14H11F5O6/c1-2-14(3-22-12(20)23-4-14)5-24-13(21)25-11-9(18)7(16)6(15)8(17)10(11)19/h2-5H2,1H3
InChIKeyVBGXLTLMIQKICI-UHFFFAOYSA-N
XLogP3.46
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.46
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-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate?
The IUPAC name of (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate (CID 88887961) is (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate.
What is the SMILES notation for (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate?
The canonical SMILES for (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate is CCC1(COC(=O)Oc2c(F)c(F)c(F)c(F)c2F)COC(=O)OC1.
What is the InChIKey of (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate?
The InChIKey is VBGXLTLMIQKICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F5O6/c1-2-14(3-22-12(20)23-4-14)5-24-13(21)25-11-9(18)7(16)6(15)8(17)10(11)19/h2-5H2,1H3.
What are the key properties of (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate?
(5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate has a molecular weight of 370.23 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2-oxo-1,3-dioxan-5-yl)methyl (2,3,4,5,6-pentafluorophenyl) carbonate is sourced from PubChem (CID 88887961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).