[2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate

C15H21FO6 — CID 163733033

IUPAC[2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate
SMILESC=CCC(C)(F)C(=O)OC1C(C2CO2)OC2OC(C)(C)OC21
InChIInChI=1S/C15H21FO6/c1-5-6-15(4,16)13(17)20-10-9(8-7-18-8)19-12-11(10)21-14(2,3)22-12/h5,8-12H,1,6-7H2,2-4H3
InChIKeyLBFXPJZEQUFARM-UHFFFAOYSA-N
MW316.33 g/mol
LogP1.48
Rot. Bonds5

About [2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate

[2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate (PubChem CID 163733033) has the molecular formula C15H21FO6 and a molecular weight of 316.33 g/mol. Its IUPAC name is [2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate.

Molecular Properties

Compound Name[2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate
PubChem CID163733033
Molecular FormulaC15H21FO6
Molecular Weight316.33 g/mol
Exact Mass316.13
IUPAC Name[2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate
SMILESC=CCC(C)(F)C(=O)OC1C(C2CO2)OC2OC(C)(C)OC21
InChIInChI=1S/C15H21FO6/c1-5-6-15(4,16)13(17)20-10-9(8-7-18-8)19-12-11(10)21-14(2,3)22-12/h5,8-12H,1,6-7H2,2-4H3
InChIKeyLBFXPJZEQUFARM-UHFFFAOYSA-N
XLogP1.48
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate with MolForge

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Related Compounds

[(3aR,4S,6R,6aR)-2,2-dimethyl-4-pent-4-enoyloxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl pent-4-enoate
CID 135014471
[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] pent-4-enoate
CID 154709846
((3aR,4R,6R,6aR)-6-methoxy-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl hex-5-enoate
CID 168267357

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate?
The IUPAC name of [2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate (CID 163733033) is [2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate.
What is the SMILES notation for [2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate?
The canonical SMILES for [2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate is C=CCC(C)(F)C(=O)OC1C(C2CO2)OC2OC(C)(C)OC21.
What is the InChIKey of [2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate?
The InChIKey is LBFXPJZEQUFARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FO6/c1-5-6-15(4,16)13(17)20-10-9(8-7-18-8)19-12-11(10)21-14(2,3)22-12/h5,8-12H,1,6-7H2,2-4H3.
What are the key properties of [2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate?
[2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate has a molecular weight of 316.33 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-5-(oxiran-2-yl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-fluoro-2-methylpent-4-enoate is sourced from PubChem (CID 163733033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).