[4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate

C16H19F5O7 — CID 59310403

IUPAC[4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1COC(OC(C)=O)(C(F)(F)F)C(F)(F)C1(C)OC(C)=O
InChIInChI=1S/C16H19F5O7/c1-8(2)12(24)25-6-11-7-26-15(16(19,20)21,28-10(4)23)14(17,18)13(11,5)27-9(3)22/h11H,1,6-7H2,2-5H3
InChIKeyNZEHYUJCICVCOF-UHFFFAOYSA-N
MW418.31 g/mol
LogP2.53
Rot. Bonds5

About [4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate

[4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate (PubChem CID 59310403) has the molecular formula C16H19F5O7 and a molecular weight of 418.31 g/mol. Its IUPAC name is [4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate
PubChem CID59310403
Molecular FormulaC16H19F5O7
Molecular Weight418.31 g/mol
Exact Mass418.11
IUPAC Name[4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1COC(OC(C)=O)(C(F)(F)F)C(F)(F)C1(C)OC(C)=O
InChIInChI=1S/C16H19F5O7/c1-8(2)12(24)25-6-11-7-26-15(16(19,20)21,28-10(4)23)14(17,18)13(11,5)27-9(3)22/h11H,1,6-7H2,2-5H3
InChIKeyNZEHYUJCICVCOF-UHFFFAOYSA-N
XLogP2.53
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate (CID 59310403) is [4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1COC(OC(C)=O)(C(F)(F)F)C(F)(F)C1(C)OC(C)=O.
What is the InChIKey of [4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate?
The InChIKey is NZEHYUJCICVCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5O7/c1-8(2)12(24)25-6-11-7-26-15(16(19,20)21,28-10(4)23)14(17,18)13(11,5)27-9(3)22/h11H,1,6-7H2,2-5H3.
What are the key properties of [4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate?
[4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate has a molecular weight of 418.31 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-diacetyloxy-5,5-difluoro-4-methyl-6-(trifluoromethyl)oxan-3-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 59310403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).